3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile

C12H10N4O2 — CID 78965595

IUPAC3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ccc[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O2/c13-7-9-3-4-11(12(6-9)16(17)18)15-8-10-2-1-5-14-10/h1-6,14-15H,8H2
InChIKeyUULLZVDXADHHOW-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.41
Rot. Bonds4

About 3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile

3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile (PubChem CID 78965595) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
PubChem CID78965595
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ccc[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O2/c13-7-9-3-4-11(12(6-9)16(17)18)15-8-10-2-1-5-14-10/h1-6,14-15H,8H2
InChIKeyUULLZVDXADHHOW-UHFFFAOYSA-N
XLogP2.41
TPSA94.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.41
H-Bond Donors ≤ 52
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

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4-(1H-pyrrol-2-ylmethylamino)-3-(trifluoromethyl)benzonitrile
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3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
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4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
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3-nitro-4-(prop-2-ynylamino)benzonitrile
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4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-(ethylamino)-3-nitrobenzonitrile;formic acid
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4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile?
The IUPAC name of 3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile (CID 78965595) is 3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile?
The canonical SMILES for 3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2ccc[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile?
The InChIKey is UULLZVDXADHHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c13-7-9-3-4-11(12(6-9)16(17)18)15-8-10-2-1-5-14-10/h1-6,14-15H,8H2.
What are the key properties of 3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile?
3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile has a molecular weight of 242.24 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 78965595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).