tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate

C15H20N2O5 — CID 139987937

IUPACtert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate
SMILESC=CCOc1ccc([N+](=O)[O-])c(N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H20N2O5/c1-6-9-21-11-7-8-12(17(19)20)13(10-11)16(5)14(18)22-15(2,3)4/h6-8,10H,1,9H2,2-5H3
InChIKeyKQTITVLPTLSNGK-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate

tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate (PubChem CID 139987937) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate
PubChem CID139987937
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nametert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate
SMILESC=CCOc1ccc([N+](=O)[O-])c(N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H20N2O5/c1-6-9-21-11-7-8-12(17(19)20)13(10-11)16(5)14(18)22-15(2,3)4/h6-8,10H,1,9H2,2-5H3
InChIKeyKQTITVLPTLSNGK-UHFFFAOYSA-N
XLogP3.53
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate
CID 174705247
tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate
CID 18461261
tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate
CID 86688785
tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate
CID 18461410
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate
CID 174390176
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
[2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate
CID 174384781
tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
CID 178113661
1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791
ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate
CID 154940364

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate (CID 139987937) is tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate is C=CCOc1ccc([N+](=O)[O-])c(N(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate?
The InChIKey is KQTITVLPTLSNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-6-9-21-11-7-8-12(17(19)20)13(10-11)16(5)14(18)22-15(2,3)4/h6-8,10H,1,9H2,2-5H3.
What are the key properties of tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate?
tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate has a molecular weight of 308.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate is sourced from PubChem (CID 139987937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).