5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid

C16H13Cl2N3O7 — CID 160700642

IUPAC5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
SMILESCN(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-].O=C(O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O3.C7H4ClNO4/c1-11(2)9(13)7-5-6(10)3-4-8(7)12(14)15;8-4-1-2-6(9(12)13)5(3-4)7(10)11/h3-5H,1-2H3;1-3H,(H,10,11)
InChIKeyRQOMXKGLVIHDJQ-UHFFFAOYSA-N
MW430.20 g/mol
LogP3.90
Rot. Bonds4

About 5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid

5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid (PubChem CID 160700642) has the molecular formula C16H13Cl2N3O7 and a molecular weight of 430.20 g/mol. Its IUPAC name is 5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
PubChem CID160700642
Molecular FormulaC16H13Cl2N3O7
Molecular Weight430.20 g/mol
Exact Mass429.01
IUPAC Name5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
SMILESCN(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-].O=C(O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O3.C7H4ClNO4/c1-11(2)9(13)7-5-6(10)3-4-8(7)12(14)15;8-4-1-2-6(9(12)13)5(3-4)7(10)11/h3-5H,1-2H3;1-3H,(H,10,11)
InChIKeyRQOMXKGLVIHDJQ-UHFFFAOYSA-N
XLogP3.90
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.20
LogP ≤ 53.90
H-Bond Donors ≤ 51
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

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CID 43274565
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5-chloro-2-(3,4-dinitrophenyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid?
The IUPAC name of 5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid (CID 160700642) is 5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid.
What is the SMILES notation for 5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid?
The canonical SMILES for 5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid is CN(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-].O=C(O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid?
The InChIKey is RQOMXKGLVIHDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3.C7H4ClNO4/c1-11(2)9(13)7-5-6(10)3-4-8(7)12(14)15;8-4-1-2-6(9(12)13)5(3-4)7(10)11/h3-5H,1-2H3;1-3H,(H,10,11).
What are the key properties of 5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid?
5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid has a molecular weight of 430.20 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid is sourced from PubChem (CID 160700642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).