2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile

C14H10BrN3O2 — CID 60791049

IUPAC2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccccc1NCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H10BrN3O2/c15-13-7-12(18(19)20)6-5-11(13)9-17-14-4-2-1-3-10(14)8-16/h1-7,17H,9H2
InChIKeyMRRGNYHHWKIQJE-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.84
Rot. Bonds4

About 2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile

2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile (PubChem CID 60791049) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile
PubChem CID60791049
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccccc1NCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H10BrN3O2/c15-13-7-12(18(19)20)6-5-11(13)9-17-14-4-2-1-3-10(14)8-16/h1-7,17H,9H2
InChIKeyMRRGNYHHWKIQJE-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

N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
N-[(2-bromo-4-nitrophenyl)methyl]-2,3-dichloroaniline
CID 60791051
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107611194
2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile
CID 62302200
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
CID 43425459
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390093
N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359132
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline
CID 65468429

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile?
The IUPAC name of 2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile (CID 60791049) is 2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile?
The canonical SMILES for 2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile is N#Cc1ccccc1NCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile?
The InChIKey is MRRGNYHHWKIQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c15-13-7-12(18(19)20)6-5-11(13)9-17-14-4-2-1-3-10(14)8-16/h1-7,17H,9H2.
What are the key properties of 2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile?
2-[(2-bromo-4-nitrophenyl)methylamino]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 2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile is sourced from PubChem (CID 60791049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).