N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide

C13H14N4O4 — CID 43599966

IUPACN-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1N
InChIInChI=1S/C13H14N4O4/c1-16-7-9(17(19)20)6-11(16)13(18)15-8-3-4-12(21-2)10(14)5-8/h3-7H,14H2,1-2H3,(H,15,18)
InChIKeyLWOYRJPKJAHAQN-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.78
Rot. Bonds4

About N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 43599966) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID43599966
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1N
InChIInChI=1S/C13H14N4O4/c1-16-7-9(17(19)20)6-11(16)13(18)15-8-3-4-12(21-2)10(14)5-8/h3-7H,14H2,1-2H3,(H,15,18)
InChIKeyLWOYRJPKJAHAQN-UHFFFAOYSA-N
XLogP1.78
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-(3-amino-4-methoxyphenyl)-3-nitrobenzamide
CID 43599838
methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 59440204
N-(3-amino-4-methoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 43599964
N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102127
4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid
CID 22096757
1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide
CID 18102066
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
N-(6-chloro-2-pyridinyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115683304
N-(3-amino-4-methoxyphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120952
N-(4-amino-3-methoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 61241405
N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
CID 142656951
ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate
CID 154032289

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 43599966) is N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide is COc1ccc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1N.
What is the InChIKey of N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is LWOYRJPKJAHAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-16-7-9(17(19)20)6-11(16)13(18)15-8-3-4-12(21-2)10(14)5-8/h3-7H,14H2,1-2H3,(H,15,18).
What are the key properties of N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 290.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 43599966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).