1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile

C12H9N3O2 — CID 114652578

IUPAC1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O2/c13-8-12-5-2-6-14(12)9-10-3-1-4-11(7-10)15(16)17/h1-7H,9H2
InChIKeyKFFQTOJVWUKSNE-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.32
Rot. Bonds3

About 1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile

1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile (PubChem CID 114652578) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile
PubChem CID114652578
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O2/c13-8-12-5-2-6-14(12)9-10-3-1-4-11(7-10)15(16)17/h1-7H,9H2
InChIKeyKFFQTOJVWUKSNE-UHFFFAOYSA-N
XLogP2.32
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79102455
1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine
CID 66403858
4,6-dichloro-1-[(3-nitrophenyl)methyl]indole
CID 103428182
3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one
CID 125114610
5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 91623257
1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile
CID 79085751
5-methoxy-1-[(3-nitrophenyl)methyl]indole
CID 116619348
3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561642
N-(3,5-dimethylphenyl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599231
5-nitro-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 34349709
1-[(3-methylphenyl)methyl]-6-nitroindole
CID 116620954

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile (CID 114652578) is 1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile is N#Cc1cccn1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile?
The InChIKey is KFFQTOJVWUKSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c13-8-12-5-2-6-14(12)9-10-3-1-4-11(7-10)15(16)17/h1-7H,9H2.
What are the key properties of 1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile?
1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile has a molecular weight of 227.22 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 114652578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).