N-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide

C13H12N4O3 — CID 139086883

IUPACN-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N/N=C/c1ccccc1
InChIInChI=1S/C13H12N4O3/c1-16-9-11(17(19)20)7-12(16)13(18)15-14-8-10-5-3-2-4-6-10/h2-9H,1H3,(H,15,18)/b14-8+
InChIKeyPNBPJROIZZELEB-RIYZIHGNSA-N
MW272.26 g/mol
LogP1.70
Rot. Bonds4

About N-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide

N-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 139086883) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID139086883
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC NameN-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N/N=C/c1ccccc1
InChIInChI=1S/C13H12N4O3/c1-16-9-11(17(19)20)7-12(16)13(18)15-14-8-10-5-3-2-4-6-10/h2-9H,1H3,(H,15,18)/b14-8+
InChIKeyPNBPJROIZZELEB-RIYZIHGNSA-N
XLogP1.70
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide (CID 139086883) is N-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is PNBPJROIZZELEB-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-16-9-11(17(19)20)7-12(16)13(18)15-14-8-10-5-3-2-4-6-10/h2-9H,1H3,(H,15,18)/b14-8+.
What are the key properties of N-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide?
N-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 272.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 139086883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).