4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile

C14H9BrClN3O2 — CID 79027088

IUPAC4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCc2cc(Cl)ccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9BrClN3O2/c15-12-3-2-11(16)6-10(12)8-18-13-4-1-9(7-17)5-14(13)19(20)21/h1-6,18H,8H2
InChIKeyLTXCICMRNNTNDD-UHFFFAOYSA-N
MW366.60 g/mol
LogP4.49
Rot. Bonds4

About 4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile

4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile (PubChem CID 79027088) has the molecular formula C14H9BrClN3O2 and a molecular weight of 366.60 g/mol. Its IUPAC name is 4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
PubChem CID79027088
Molecular FormulaC14H9BrClN3O2
Molecular Weight366.60 g/mol
Exact Mass364.96
IUPAC Name4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCc2cc(Cl)ccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9BrClN3O2/c15-12-3-2-11(16)6-10(12)8-18-13-4-1-9(7-17)5-14(13)19(20)21/h1-6,18H,8H2
InChIKeyLTXCICMRNNTNDD-UHFFFAOYSA-N
XLogP4.49
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 54.49
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-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile
CID 107789479
3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile
CID 66160570
4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile
CID 78965483
4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 79428041
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840
4-[(2-bromo-5-chlorophenyl)methylamino]benzonitrile
CID 66159273
4-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064
4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965081
5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613417
4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
CID 47185045
3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
CID 78965595
4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
CID 114381443

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile (CID 79027088) is 4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile is N#Cc1ccc(NCc2cc(Cl)ccc2Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile?
The InChIKey is LTXCICMRNNTNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O2/c15-12-3-2-11(16)6-10(12)8-18-13-4-1-9(7-17)5-14(13)19(20)21/h1-6,18H,8H2.
What are the key properties of 4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile?
4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile has a molecular weight of 366.60 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 79027088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).