3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide

C14H10Cl2N2O3 — CID 114298509

IUPAC3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide
SMILESO=C(Nc1ccccc1CCl)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10Cl2N2O3/c15-8-9-3-1-2-4-13(9)17-14(19)10-5-11(16)7-12(6-10)18(20)21/h1-7H,8H2,(H,17,19)
InChIKeyAKEIWKBYCPCUDV-UHFFFAOYSA-N
MW325.15 g/mol
LogP4.24
Rot. Bonds4

About 3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide

3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide (PubChem CID 114298509) has the molecular formula C14H10Cl2N2O3 and a molecular weight of 325.15 g/mol. Its IUPAC name is 3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide
PubChem CID114298509
Molecular FormulaC14H10Cl2N2O3
Molecular Weight325.15 g/mol
Exact Mass324.01
IUPAC Name3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide
SMILESO=C(Nc1ccccc1CCl)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10Cl2N2O3/c15-8-9-3-1-2-4-13(9)17-14(19)10-5-11(16)7-12(6-10)18(20)21/h1-7H,8H2,(H,17,19)
InChIKeyAKEIWKBYCPCUDV-UHFFFAOYSA-N
XLogP4.24
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide
CID 114298353
N-[2-(chloromethyl)phenyl]-3,5-dimethylbenzamide
CID 114298542
1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 2873591
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
3,5-dichloro-N-[2-(ethylaminomethyl)phenyl]benzamide
CID 43601335
N-[2-(bromomethyl)phenyl]-4-nitrobenzamide
CID 114309682
N-[2-(chloromethyl)phenyl]-3,5-dimethoxybenzamide
CID 114298485
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
3,5-dinitro-N-(2,4,6-trichlorophenyl)benzamide
CID 3457149
N-[2-(ethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 4949361
3-chloro-N-(4-formylphenyl)-5-nitrobenzamide
CID 106912140
3-bromo-5-chloro-N-(2-nitrophenyl)benzamide
CID 107951960

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide (CID 114298509) is 3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide is O=C(Nc1ccccc1CCl)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide?
The InChIKey is AKEIWKBYCPCUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O3/c15-8-9-3-1-2-4-13(9)17-14(19)10-5-11(16)7-12(6-10)18(20)21/h1-7H,8H2,(H,17,19).
What are the key properties of 3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide?
3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide has a molecular weight of 325.15 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide is sourced from PubChem (CID 114298509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).