3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide

C14H10Cl2N2O3 — CID 79818120

IUPAC3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H10Cl2N2O3/c15-10-6-4-9(5-7-10)8-17-14(19)11-2-1-3-12(16)13(11)18(20)21/h1-7H,8H2,(H,17,19)
InChIKeyMSXXCCFNNMXKSR-UHFFFAOYSA-N
MW325.15 g/mol
LogP3.83
Rot. Bonds4

About 3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide

3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide (PubChem CID 79818120) has the molecular formula C14H10Cl2N2O3 and a molecular weight of 325.15 g/mol. Its IUPAC name is 3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide
PubChem CID79818120
Molecular FormulaC14H10Cl2N2O3
Molecular Weight325.15 g/mol
Exact Mass324.01
IUPAC Name3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H10Cl2N2O3/c15-10-6-4-9(5-7-10)8-17-14(19)11-2-1-3-12(16)13(11)18(20)21/h1-7H,8H2,(H,17,19)
InChIKeyMSXXCCFNNMXKSR-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-2-nitro-N-(1,2-oxazol-3-ylmethyl)benzamide
CID 79833326
3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 104600434
3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide
CID 79832472
3-chloro-N-(2,6-dichlorophenyl)-2-nitrobenzamide
CID 115541090
3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide
CID 113251513
N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide
CID 116649925
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
3-chloro-N-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189
3-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 79831310
3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide
CID 79831298
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861041

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide (CID 79818120) is 3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide is O=C(NCc1ccc(Cl)cc1)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide?
The InChIKey is MSXXCCFNNMXKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O3/c15-10-6-4-9(5-7-10)8-17-14(19)11-2-1-3-12(16)13(11)18(20)21/h1-7H,8H2,(H,17,19).
What are the key properties of 3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide?
3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide has a molecular weight of 325.15 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 79818120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).