2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile

C14H10BrN3O2 — CID 24903082

IUPAC2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1cccc(Br)c1
InChIInChI=1S/C14H10BrN3O2/c15-12-3-1-2-10(6-12)9-17-14-5-4-13(18(19)20)7-11(14)8-16/h1-7,17H,9H2
InChIKeyFNFWCIWYPAETFH-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.84
Rot. Bonds4

About 2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile

2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile (PubChem CID 24903082) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
PubChem CID24903082
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1cccc(Br)c1
InChIInChI=1S/C14H10BrN3O2/c15-12-3-1-2-10(6-12)9-17-14-5-4-13(18(19)20)7-11(14)8-16/h1-7,17H,9H2
InChIKeyFNFWCIWYPAETFH-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-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide
CID 46405263
N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide
CID 18208576
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728
2-bromo-4-[(3-bromophenyl)methylamino]-3-fluorobenzonitrile
CID 107533306
N-[(3-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707323
2-[(3-chloro-5-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 114452573
5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile
CID 82707984
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile (CID 24903082) is 2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile?
The InChIKey is FNFWCIWYPAETFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c15-12-3-1-2-10(6-12)9-17-14-5-4-13(18(19)20)7-11(14)8-16/h1-7,17H,9H2.
What are the key properties of 2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile?
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile 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-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 24903082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).