3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide

C12H11ClN4O — CID 162738335

IUPAC3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide
SMILESCn1ccnc1/C=N/NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H11ClN4O/c1-17-6-5-14-11(17)8-15-16-12(18)9-3-2-4-10(13)7-9/h2-8H,1H3,(H,16,18)/b15-8+
InChIKeyLHKHXDXEIXJYHA-OVCLIPMQSA-N
MW262.70 g/mol
LogP1.84
Rot. Bonds3

About 3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide

3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide (PubChem CID 162738335) has the molecular formula C12H11ClN4O and a molecular weight of 262.70 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide
PubChem CID162738335
Molecular FormulaC12H11ClN4O
Molecular Weight262.70 g/mol
Exact Mass262.06
IUPAC Name3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide
SMILESCn1ccnc1/C=N/NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H11ClN4O/c1-17-6-5-14-11(17)8-15-16-12(18)9-3-2-4-10(13)7-9/h2-8H,1H3,(H,16,18)/b15-8+
InChIKeyLHKHXDXEIXJYHA-OVCLIPMQSA-N
XLogP1.84
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide
CID 162738420
3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide
CID 50855655
N-[(Z)-benzylideneamino]-3-chlorobenzamide
CID 5409510
3-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 5404639
3-chloro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 691642
3-chloro-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 771424
3-chloro-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]benzamide
CID 5407459
3-chloro-N-[(2-methoxyphenyl)methylideneamino]benzamide
CID 913510
3-chloro-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 5407450
3-chloro-N-[[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 774312
3-chloro-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851158
4-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]benzoate
CID 9174979

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide (CID 162738335) is 3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide is Cn1ccnc1/C=N/NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide?
The InChIKey is LHKHXDXEIXJYHA-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H11ClN4O/c1-17-6-5-14-11(17)8-15-16-12(18)9-3-2-4-10(13)7-9/h2-8H,1H3,(H,16,18)/b15-8+.
What are the key properties of 3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide?
3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide has a molecular weight of 262.70 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(1-methylimidazol-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 162738335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).