1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea

C13H13N5O4 — CID 118706462

IUPAC1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NNC(=O)Nc1ccccc1
InChIInChI=1S/C13H13N5O4/c1-17-8-10(18(21)22)7-11(17)12(19)15-16-13(20)14-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,19)(H2,14,16,20)
InChIKeyIGPLLQWUMGLVMQ-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.40
Rot. Bonds3

About 1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea

1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea (PubChem CID 118706462) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea.

Molecular Properties

Compound Name1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea
PubChem CID118706462
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NNC(=O)Nc1ccccc1
InChIInChI=1S/C13H13N5O4/c1-17-8-10(18(21)22)7-11(17)12(19)15-16-13(20)14-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,19)(H2,14,16,20)
InChIKeyIGPLLQWUMGLVMQ-UHFFFAOYSA-N
XLogP1.40
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea
CID 118706626
1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide
CID 18102066
N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102127
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-[(1R)-1,2-diphenylethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 32914872
N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 60698274
N-(5-bromo-2-pyridinyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 60699295
4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid
CID 22096757
N-(6-chloro-2-pyridinyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115683304
N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 62950260
1-methyl-4-nitro-N-(1H-pyrazol-5-yl)pyrrole-2-carboxamide
CID 61393253
1-methyl-4-nitro-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 36714081

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea?
The IUPAC name of 1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea (CID 118706462) is 1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea.
What is the SMILES notation for 1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea?
The canonical SMILES for 1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea is Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea?
The InChIKey is IGPLLQWUMGLVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-17-8-10(18(21)22)7-11(17)12(19)15-16-13(20)14-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,19)(H2,14,16,20).
What are the key properties of 1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea?
1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea has a molecular weight of 303.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea is sourced from PubChem (CID 118706462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).