tert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane

C36H53BrN4O12 — CID 161277164

IUPACtert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane
SMILESC=C(OCCCC)c1cc(OC)c(NC(=O)OC(C)(C)C)cc1[N+](=O)[O-].C=COCCCC.COc1cc(Br)c([N+](=O)[O-])cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O6.C12H15BrN2O5.C6H12O/c1-7-8-9-25-12(2)13-10-16(24-6)14(11-15(13)20(22)23)19-17(21)26-18(3,4)5;1-12(2,3)20-11(16)14-8-6-9(15(17)18)7(13)5-10(8)19-4;1-3-5-6-7-4-2/h10-11H,2,7-9H2,1,3-6H3,(H,19,21);5-6H,1-4H3,(H,14,16);4H,2-3,5-6H2,1H3
InChIKeyVEOYCAJRVGYMKD-UHFFFAOYSA-N
MW813.74 g/mol
LogP10.40
Rot. Bonds15

About tert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane

tert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane (PubChem CID 161277164) has the molecular formula C36H53BrN4O12 and a molecular weight of 813.74 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane
PubChem CID161277164
Molecular FormulaC36H53BrN4O12
Molecular Weight813.74 g/mol
Exact Mass812.28
IUPAC Nametert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane
SMILESC=C(OCCCC)c1cc(OC)c(NC(=O)OC(C)(C)C)cc1[N+](=O)[O-].C=COCCCC.COc1cc(Br)c([N+](=O)[O-])cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O6.C12H15BrN2O5.C6H12O/c1-7-8-9-25-12(2)13-10-16(24-6)14(11-15(13)20(22)23)19-17(21)26-18(3,4)5;1-12(2,3)20-11(16)14-8-6-9(15(17)18)7(13)5-10(8)19-4;1-3-5-6-7-4-2/h10-11H,2,7-9H2,1,3-6H3,(H,19,21);5-6H,1-4H3,(H,14,16);4H,2-3,5-6H2,1H3
InChIKeyVEOYCAJRVGYMKD-UHFFFAOYSA-N
XLogP10.40
TPSA199.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.74
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate
CID 175113640
tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate
CID 178145833
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
N-(5-bromo-2-methoxy-4-nitrophenyl)acetamide
CID 71409389
tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate
CID 155680052
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363
tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid
CID 160872477
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate
CID 170637976

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane?
The IUPAC name of tert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane (CID 161277164) is tert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane.
What is the SMILES notation for tert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane?
The canonical SMILES for tert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane is C=C(OCCCC)c1cc(OC)c(NC(=O)OC(C)(C)C)cc1[N+](=O)[O-].C=COCCCC.COc1cc(Br)c([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane?
The InChIKey is VEOYCAJRVGYMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6.C12H15BrN2O5.C6H12O/c1-7-8-9-25-12(2)13-10-16(24-6)14(11-15(13)20(22)23)19-17(21)26-18(3,4)5;1-12(2,3)20-11(16)14-8-6-9(15(17)18)7(13)5-10(8)19-4;1-3-5-6-7-4-2/h10-11H,2,7-9H2,1,3-6H3,(H,19,21);5-6H,1-4H3,(H,14,16);4H,2-3,5-6H2,1H3.
What are the key properties of tert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane?
tert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane has a molecular weight of 813.74 g/mol, XLogP of 10.40, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane is sourced from PubChem (CID 161277164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).