4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile

C17H12N4O2 — CID 133275043

IUPAC4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N4O2/c18-9-13-11-19-15-7-3-2-6-14(15)17(13)20-10-12-5-1-4-8-16(12)21(22)23/h1-8,11H,10H2,(H,19,20)
InChIKeyXOOAQEOVWKIJHU-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.63
Rot. Bonds4

About 4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile

4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile (PubChem CID 133275043) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile
PubChem CID133275043
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N4O2/c18-9-13-11-19-15-7-3-2-6-14(15)17(13)20-10-12-5-1-4-8-16(12)21(22)23/h1-8,11H,10H2,(H,19,20)
InChIKeyXOOAQEOVWKIJHU-UHFFFAOYSA-N
XLogP3.63
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(2-chlorophenyl)methylamino]quinoline-3-carbonitrile
CID 43668942
3-chloro-2-[(2-nitrophenyl)methylamino]benzonitrile
CID 133317807
4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
CID 133449169
4-(propylamino)quinoline-3-carbonitrile
CID 43668866
4-[(3-methylthiophen-2-yl)methylamino]quinoline-3-carbonitrile
CID 79033709
4-(1,3-thiazol-4-ylmethylamino)quinoline-3-carbonitrile
CID 55258412
4-(1H-imidazol-2-ylmethylamino)quinoline-3-carbonitrile
CID 64531887
4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile
CID 133319712
4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile
CID 61004801
N-[(2-nitrophenyl)methyl]quinolin-3-amine
CID 43691125
4-(methylamino)quinoline-3-carbonitrile
CID 43668892
4-[[4-(methoxymethyl)phenyl]methylamino]quinoline-3-carbonitrile
CID 133310634

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile (CID 133275043) is 4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile is N#Cc1cnc2ccccc2c1NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile?
The InChIKey is XOOAQEOVWKIJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c18-9-13-11-19-15-7-3-2-6-14(15)17(13)20-10-12-5-1-4-8-16(12)21(22)23/h1-8,11H,10H2,(H,19,20).
What are the key properties of 4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile?
4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile has a molecular weight of 304.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 133275043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).