4-[(3-bromo-4-nitroanilino)methyl]benzonitrile

C14H10BrN3O2 — CID 82862348

IUPAC4-[(3-bromo-4-nitroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc([N+](=O)[O-])c(Br)c2)cc1
InChIInChI=1S/C14H10BrN3O2/c15-13-7-12(5-6-14(13)18(19)20)17-9-11-3-1-10(8-16)2-4-11/h1-7,17H,9H2
InChIKeyNWYHXKSKZOFYLV-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.84
Rot. Bonds4

About 4-[(3-bromo-4-nitroanilino)methyl]benzonitrile

4-[(3-bromo-4-nitroanilino)methyl]benzonitrile (PubChem CID 82862348) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 4-[(3-bromo-4-nitroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-bromo-4-nitroanilino)methyl]benzonitrile
PubChem CID82862348
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name4-[(3-bromo-4-nitroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc([N+](=O)[O-])c(Br)c2)cc1
InChIInChI=1S/C14H10BrN3O2/c15-13-7-12(5-6-14(13)18(19)20)17-9-11-3-1-10(8-16)2-4-11/h1-7,17H,9H2
InChIKeyNWYHXKSKZOFYLV-UHFFFAOYSA-N
XLogP3.84
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.84
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

3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline
CID 82863062
2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 107280296
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277
3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 82862423
3-bromo-N-[(3-fluorophenyl)methyl]-4-nitroaniline
CID 82861306
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-nitroanilino)methyl]benzonitrile?
The IUPAC name of 4-[(3-bromo-4-nitroanilino)methyl]benzonitrile (CID 82862348) is 4-[(3-bromo-4-nitroanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-bromo-4-nitroanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(3-bromo-4-nitroanilino)methyl]benzonitrile is N#Cc1ccc(CNc2ccc([N+](=O)[O-])c(Br)c2)cc1.
What is the InChIKey of 4-[(3-bromo-4-nitroanilino)methyl]benzonitrile?
The InChIKey is NWYHXKSKZOFYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c15-13-7-12(5-6-14(13)18(19)20)17-9-11-3-1-10(8-16)2-4-11/h1-7,17H,9H2.
What are the key properties of 4-[(3-bromo-4-nitroanilino)methyl]benzonitrile?
4-[(3-bromo-4-nitroanilino)methyl]benzonitrile has a molecular weight of 332.16 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-nitroanilino)methyl]benzonitrile is sourced from PubChem (CID 82862348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).