tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate

C16H19N3O5 — CID 178145833

IUPACtert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate
SMILESCOc1cc(-n2cccc2)c([N+](=O)[O-])cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19N3O5/c1-16(2,3)24-15(20)17-11-9-13(19(21)22)12(10-14(11)23-4)18-7-5-6-8-18/h5-10H,1-4H3,(H,17,20)
InChIKeyGSFIOSISQPXKIF-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate

tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate (PubChem CID 178145833) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate
PubChem CID178145833
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Nametert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate
SMILESCOc1cc(-n2cccc2)c([N+](=O)[O-])cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19N3O5/c1-16(2,3)24-15(20)17-11-9-13(19(21)22)12(10-14(11)23-4)18-7-5-6-8-18/h5-10H,1-4H3,(H,17,20)
InChIKeyGSFIOSISQPXKIF-UHFFFAOYSA-N
XLogP3.74
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate
CID 170637976
tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate
CID 175113640
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
tert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate
CID 90102638
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
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-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate
CID 100668584
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate (CID 178145833) is tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate is COc1cc(-n2cccc2)c([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate?
The InChIKey is GSFIOSISQPXKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-16(2,3)24-15(20)17-11-9-13(19(21)22)12(10-14(11)23-4)18-7-5-6-8-18/h5-10H,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate?
tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate has a molecular weight of 333.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate is sourced from PubChem (CID 178145833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).