4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide

C14H10ClN3O3 — CID 627541

IUPAC4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide
SMILESNC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C14H10ClN3O3/c15-13-6-5-12(18(20)21)7-10(13)8-17-11-3-1-9(2-4-11)14(16)19/h1-8H,(H2,16,19)/b17-8+
InChIKeyREUQLOXIHQTSBK-CAOOACKPSA-N
MW303.71 g/mol
LogP3.10
Rot. Bonds4

About 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide

4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 627541) has the molecular formula C14H10ClN3O3 and a molecular weight of 303.71 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide
PubChem CID627541
Molecular FormulaC14H10ClN3O3
Molecular Weight303.71 g/mol
Exact Mass303.04
IUPAC Name4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide
SMILESNC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C14H10ClN3O3/c15-13-6-5-12(18(20)21)7-10(13)8-17-11-3-1-9(2-4-11)14(16)19/h1-8H,(H2,16,19)/b17-8+
InChIKeyREUQLOXIHQTSBK-CAOOACKPSA-N
XLogP3.10
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide (CID 627541) is 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide is NC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is REUQLOXIHQTSBK-CAOOACKPSA-N. The full InChI is InChI=1S/C14H10ClN3O3/c15-13-6-5-12(18(20)21)7-10(13)8-17-11-3-1-9(2-4-11)14(16)19/h1-8H,(H2,16,19)/b17-8+.
What are the key properties of 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide?
4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide has a molecular weight of 303.71 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 627541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).