1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene

C14H11BrCl2N2O4 — CID 87884461

IUPAC1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene
SMILESCc1cc(Cl)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(Cl)cc(CBr)c1
InChIInChI=1S/C7H5BrClNO2.C7H6ClNO2/c8-4-5-1-6(9)3-7(2-5)10(11)12;1-5-2-6(8)4-7(3-5)9(10)11/h1-3H,4H2;2-4H,1H3
InChIKeyAZORZDDBIVSQAX-UHFFFAOYSA-N
MW422.06 g/mol
LogP5.70
Rot. Bonds3

About 1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene

1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene (PubChem CID 87884461) has the molecular formula C14H11BrCl2N2O4 and a molecular weight of 422.06 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene
PubChem CID87884461
Molecular FormulaC14H11BrCl2N2O4
Molecular Weight422.06 g/mol
Exact Mass419.93
IUPAC Name1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene
SMILESCc1cc(Cl)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(Cl)cc(CBr)c1
InChIInChI=1S/C7H5BrClNO2.C7H6ClNO2/c8-4-5-1-6(9)3-7(2-5)10(11)12;1-5-2-6(8)4-7(3-5)9(10)11/h1-3H,4H2;2-4H,1H3
InChIKeyAZORZDDBIVSQAX-UHFFFAOYSA-N
XLogP5.70
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.06
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene
CID 70976465
(3-methyl-5-nitrophenyl)methanol
CID 14033015
1-methyl-3-nitro-5-(nitromethyl)benzene
CID 101326859
(3-methyl-5-nitrophenyl)methanesulfonic acid
CID 156806193
3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 113302496
3-(bromomethyl)-4-tert-butyl-5-(3-chloro-5-nitrophenyl)-1,2,4-triazole
CID 115399460
CID 175600480
CID 175600480
3-methyl-5-nitrobenzenethiol
CID 91873852
1-iodo-3-methyl-5-nitrobenzene
CID 19735219
1-(bromomethyl)-5-chloro-2-methyl-3-nitrobenzene
CID 130779304
N-(3-bromo-5-methylphenyl)-3-chloro-5-nitrobenzamide
CID 107583778
3-methyl-5-nitrobenzenesulfonyl fluoride
CID 165453288

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene?
The IUPAC name of 1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene (CID 87884461) is 1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene.
What is the SMILES notation for 1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene?
The canonical SMILES for 1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene is Cc1cc(Cl)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(Cl)cc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene?
The InChIKey is AZORZDDBIVSQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNO2.C7H6ClNO2/c8-4-5-1-6(9)3-7(2-5)10(11)12;1-5-2-6(8)4-7(3-5)9(10)11/h1-3H,4H2;2-4H,1H3.
What are the key properties of 1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene?
1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene has a molecular weight of 422.06 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene is sourced from PubChem (CID 87884461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).