N-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide

C15H16N6O4 — CID 14486450

IUPACN-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)NCCC#N
InChIInChI=1S/C15H16N6O4/c1-19-8-10(6-12(19)14(22)17-5-3-4-16)18-15(23)13-7-11(21(24)25)9-20(13)2/h6-9H,3,5H2,1-2H3,(H,17,22)(H,18,23)
InChIKeyYRBLVMPWBNBXRW-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.17
Rot. Bonds6

About N-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide

N-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide (PubChem CID 14486450) has the molecular formula C15H16N6O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
PubChem CID14486450
Molecular FormulaC15H16N6O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC NameN-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)NCCC#N
InChIInChI=1S/C15H16N6O4/c1-19-8-10(6-12(19)14(22)17-5-3-4-16)18-15(23)13-7-11(21(24)25)9-20(13)2/h6-9H,3,5H2,1-2H3,(H,17,22)(H,18,23)
InChIKeyYRBLVMPWBNBXRW-UHFFFAOYSA-N
XLogP1.17
TPSA134.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide (CID 14486450) is N-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
The InChIKey is YRBLVMPWBNBXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O4/c1-19-8-10(6-12(19)14(22)17-5-3-4-16)18-15(23)13-7-11(21(24)25)9-20(13)2/h6-9H,3,5H2,1-2H3,(H,17,22)(H,18,23).
What are the key properties of N-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
N-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide has a molecular weight of 344.33 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide is sourced from PubChem (CID 14486450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).