ethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate

C17H20N6O6 — CID 135922395

IUPACethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate
SMILESCCOC(=O)Nc1[nH]c(/N=N/c2ccc([N+](=O)[O-])cc2)c(NC(=O)OCC)c1C
InChIInChI=1S/C17H20N6O6/c1-4-28-16(24)18-13-10(3)14(20-17(25)29-5-2)19-15(13)22-21-11-6-8-12(9-7-11)23(26)27/h6-9,19H,4-5H2,1-3H3,(H,18,24)(H,20,25)/b22-21+
InChIKeyWVLQYUIPUWVNRR-QURGRASLSA-N
MW404.38 g/mol
LogP4.78
Rot. Bonds7

About ethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate

ethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate (PubChem CID 135922395) has the molecular formula C17H20N6O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is ethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate
PubChem CID135922395
Molecular FormulaC17H20N6O6
Molecular Weight404.38 g/mol
Exact Mass404.14
IUPAC Nameethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate
SMILESCCOC(=O)Nc1[nH]c(/N=N/c2ccc([N+](=O)[O-])cc2)c(NC(=O)OCC)c1C
InChIInChI=1S/C17H20N6O6/c1-4-28-16(24)18-13-10(3)14(20-17(25)29-5-2)19-15(13)22-21-11-6-8-12(9-7-11)23(26)27/h6-9,19H,4-5H2,1-3H3,(H,18,24)(H,20,25)/b22-21+
InChIKeyWVLQYUIPUWVNRR-QURGRASLSA-N
XLogP4.78
TPSA160.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
methyl-(4-nitrophenyl)diazene
CID 20760343
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate
CID 135526846
ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate
CID 23335980
ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate
CID 4179988
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 22570468
butyl N-(4-nitrophenyl)carbamate
CID 522878

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate?
The IUPAC name of ethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate (CID 135922395) is ethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate is CCOC(=O)Nc1[nH]c(/N=N/c2ccc([N+](=O)[O-])cc2)c(NC(=O)OCC)c1C.
What is the InChIKey of ethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate?
The InChIKey is WVLQYUIPUWVNRR-QURGRASLSA-N. The full InChI is InChI=1S/C17H20N6O6/c1-4-28-16(24)18-13-10(3)14(20-17(25)29-5-2)19-15(13)22-21-11-6-8-12(9-7-11)23(26)27/h6-9,19H,4-5H2,1-3H3,(H,18,24)(H,20,25)/b22-21+.
What are the key properties of ethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate?
ethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate has a molecular weight of 404.38 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(ethoxycarbonylamino)-3-methyl-5-[(4-nitrophenyl)diazenyl]-1H-pyrrol-2-yl]carbamate is sourced from PubChem (CID 135922395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).