1-[(3-chlorophenyl)methyl]-3-nitrobenzene

C13H10ClNO2 — CID 57038379

IUPAC1-[(3-chlorophenyl)methyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C13H10ClNO2/c14-12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(16)17/h1-6,8-9H,7H2
InChIKeyODCRPTRQQBKFJU-UHFFFAOYSA-N
MW247.68 g/mol
LogP3.84
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-3-nitrobenzene

1-[(3-chlorophenyl)methyl]-3-nitrobenzene (PubChem CID 57038379) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-nitrobenzene
PubChem CID57038379
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Name1-[(3-chlorophenyl)methyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C13H10ClNO2/c14-12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(16)17/h1-6,8-9H,7H2
InChIKeyODCRPTRQQBKFJU-UHFFFAOYSA-N
XLogP3.84
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
1-(2-chloro-5-nitrophenyl)-2-(3-chlorophenyl)ethanone
CID 148638353
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
(2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate
CID 15536453
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115762160
1-(3-chlorophenyl)-3-(4-nitrophenyl)propan-2-amine
CID 65017477
6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide
CID 13154575
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-nitrobenzene?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-nitrobenzene (CID 57038379) is 1-[(3-chlorophenyl)methyl]-3-nitrobenzene.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-nitrobenzene?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-nitrobenzene is O=[N+]([O-])c1cccc(Cc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-nitrobenzene?
The InChIKey is ODCRPTRQQBKFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2/c14-12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(16)17/h1-6,8-9H,7H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-nitrobenzene?
1-[(3-chlorophenyl)methyl]-3-nitrobenzene has a molecular weight of 247.68 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-nitrobenzene is sourced from PubChem (CID 57038379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).