N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide

C14H12N4O3 — CID 60803922

IUPACN-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
SMILESNCC#Cc1cccc(NC(=O)c2cc([N+](=O)[O-])c[nH]2)c1
InChIInChI=1S/C14H12N4O3/c15-6-2-4-10-3-1-5-11(7-10)17-14(19)13-8-12(9-16-13)18(20)21/h1,3,5,7-9,16H,6,15H2,(H,17,19)
InChIKeyNNFYHSNJTMTLSO-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.49
Rot. Bonds3

About N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide

N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 60803922) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID60803922
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC NameN-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
SMILESNCC#Cc1cccc(NC(=O)c2cc([N+](=O)[O-])c[nH]2)c1
InChIInChI=1S/C14H12N4O3/c15-6-2-4-10-3-1-5-11(7-10)17-14(19)13-8-12(9-16-13)18(20)21/h1,3,5,7-9,16H,6,15H2,(H,17,19)
InChIKeyNNFYHSNJTMTLSO-UHFFFAOYSA-N
XLogP1.49
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-N-(3-sulfamoylphenyl)-1H-pyrrole-2-carboxamide
CID 60692132
N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 60803750
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-fluoro-6-hydroxybenzamide
CID 107016186
4-nitro-N-(4-sulfamoylphenyl)-1H-pyrrole-2-carboxamide
CID 60674861
N-[3-(3-aminoprop-1-ynyl)phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66477904
N-[4-(2-chloroethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114299117
N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide
CID 60803778
N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114310158
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methoxybenzamide
CID 60802580
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802744
N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974056
1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea
CID 60813427

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide (CID 60803922) is N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide is NCC#Cc1cccc(NC(=O)c2cc([N+](=O)[O-])c[nH]2)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is NNFYHSNJTMTLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c15-6-2-4-10-3-1-5-11(7-10)17-14(19)13-8-12(9-16-13)18(20)21/h1,3,5,7-9,16H,6,15H2,(H,17,19).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 284.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60803922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).