8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide

C18H14ClN3O — CID 58553229

IUPAC8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
SMILESNC(N)=NC(=O)c1ccc2cccc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C18H14ClN3O/c19-14-8-6-12(7-9-14)15-3-1-2-11-4-5-13(10-16(11)15)17(23)22-18(20)21/h1-10H,(H4,20,21,22,23)
InChIKeyRWCGKTPAKLHIFY-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.57
Rot. Bonds2

About 8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide

8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide (PubChem CID 58553229) has the molecular formula C18H14ClN3O and a molecular weight of 323.78 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide.

Molecular Properties

Compound Name8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
PubChem CID58553229
Molecular FormulaC18H14ClN3O
Molecular Weight323.78 g/mol
Exact Mass323.08
IUPAC Name8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
SMILESNC(N)=NC(=O)c1ccc2cccc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C18H14ClN3O/c19-14-8-6-12(7-9-14)15-3-1-2-11-4-5-13(10-16(11)15)17(23)22-18(20)21/h1-10H,(H4,20,21,22,23)
InChIKeyRWCGKTPAKLHIFY-UHFFFAOYSA-N
XLogP3.57
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The IUPAC name of 8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide (CID 58553229) is 8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide.
What is the SMILES notation for 8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The canonical SMILES for 8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide is NC(N)=NC(=O)c1ccc2cccc(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The InChIKey is RWCGKTPAKLHIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O/c19-14-8-6-12(7-9-14)15-3-1-2-11-4-5-13(10-16(11)15)17(23)22-18(20)21/h1-10H,(H4,20,21,22,23).
What are the key properties of 8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide has a molecular weight of 323.78 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide is sourced from PubChem (CID 58553229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).