4-[(2-nitroanilino)methyl]benzonitrile

C14H11N3O2 — CID 43718158

IUPAC4-[(2-nitroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O2/c15-9-11-5-7-12(8-6-11)10-16-13-3-1-2-4-14(13)17(18)19/h1-8,16H,10H2
InChIKeyOSNMPGORQQPLCH-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.08
Rot. Bonds4

About 4-[(2-nitroanilino)methyl]benzonitrile

4-[(2-nitroanilino)methyl]benzonitrile (PubChem CID 43718158) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-[(2-nitroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-nitroanilino)methyl]benzonitrile
PubChem CID43718158
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name4-[(2-nitroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O2/c15-9-11-5-7-12(8-6-11)10-16-13-3-1-2-4-14(13)17(18)19/h1-8,16H,10H2
InChIKeyOSNMPGORQQPLCH-UHFFFAOYSA-N
XLogP3.08
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
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

N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
4-[(2-nitroanilino)methyl]phenol
CID 43425831
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
4-[(2-chloro-6-nitroanilino)methyl]benzonitrile
CID 62084426
N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
CID 79970017
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
CID 66101217
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
4-[(3-bromo-4-nitroanilino)methyl]benzonitrile
CID 82862348
4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile
CID 62531435
2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile
CID 43785457

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nitroanilino)methyl]benzonitrile?
The IUPAC name of 4-[(2-nitroanilino)methyl]benzonitrile (CID 43718158) is 4-[(2-nitroanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-nitroanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(2-nitroanilino)methyl]benzonitrile is N#Cc1ccc(CNc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(2-nitroanilino)methyl]benzonitrile?
The InChIKey is OSNMPGORQQPLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-9-11-5-7-12(8-6-11)10-16-13-3-1-2-4-14(13)17(18)19/h1-8,16H,10H2.
What are the key properties of 4-[(2-nitroanilino)methyl]benzonitrile?
4-[(2-nitroanilino)methyl]benzonitrile has a molecular weight of 253.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitroanilino)methyl]benzonitrile is sourced from PubChem (CID 43718158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).