4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid

C14H9Cl2N3O7 — CID 162263157

IUPAC4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
SMILESNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C7H5ClN2O3.C7H4ClNO4/c8-5-2-1-4(7(9)11)3-6(5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H2,9,11);1-3H,(H,10,11)
InChIKeyZZNMWKWGYPBLLS-UHFFFAOYSA-N
MW402.15 g/mol
LogP3.29
Rot. Bonds4

About 4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid

4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid (PubChem CID 162263157) has the molecular formula C14H9Cl2N3O7 and a molecular weight of 402.15 g/mol. Its IUPAC name is 4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
PubChem CID162263157
Molecular FormulaC14H9Cl2N3O7
Molecular Weight402.15 g/mol
Exact Mass400.98
IUPAC Name4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
SMILESNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C7H5ClN2O3.C7H4ClNO4/c8-5-2-1-4(7(9)11)3-6(5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H2,9,11);1-3H,(H,10,11)
InChIKeyZZNMWKWGYPBLLS-UHFFFAOYSA-N
XLogP3.29
TPSA166.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.15
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-chloro-3-nitrobenzohydrazide
CID 3704353
4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate
CID 158238817
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
(4-carbamoyl-2-nitrophenyl)boronic acid
CID 131396967
3-bromo-4-chlorobenzamide;3-bromo-4-chlorobenzoic acid
CID 161088478
3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366
ethane;4-methyl-3-nitrobenzamide
CID 143806264
3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid
CID 78596969
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-ethyl-3-nitrobenzamide
CID 57169483

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid?
The IUPAC name of 4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid (CID 162263157) is 4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid.
What is the SMILES notation for 4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid?
The canonical SMILES for 4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid is NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid?
The InChIKey is ZZNMWKWGYPBLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O3.C7H4ClNO4/c8-5-2-1-4(7(9)11)3-6(5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H2,9,11);1-3H,(H,10,11).
What are the key properties of 4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid?
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid has a molecular weight of 402.15 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid is sourced from PubChem (CID 162263157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).