[[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate

C18H13ClN2O2 — CID 2903183

IUPAC[[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate
SMILESNC(=NOC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O2/c19-16-9-7-13(8-10-16)17(20)21-23-18(22)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,(H2,20,21)
InChIKeyLOTYWOCPKJMABS-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.97
Rot. Bonds3

About [[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate

[[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate (PubChem CID 2903183) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is [[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate
PubChem CID2903183
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name[[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate
SMILESNC(=NOC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O2/c19-16-9-7-13(8-10-16)17(20)21-23-18(22)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,(H2,20,21)
InChIKeyLOTYWOCPKJMABS-UHFFFAOYSA-N
XLogP3.97
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate
CID 2229616
[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-naphthalen-2-yloxyacetate
CID 5348667
[[amino-(4-chlorophenyl)methylidene]amino] 3-ethoxynaphthalene-2-carboxylate
CID 73398027
[[amino-(4-bromophenyl)methylidene]amino] 4-chlorobenzoate
CID 2869302
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
[[amino-(4-chlorophenyl)methylidene]amino] 4-iodobenzoate
CID 2890265
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chlorobenzoate
CID 19292058
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
(1-phenylethylideneamino) naphthalene-2-carboxylate
CID 76708666
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
[[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate
CID 2276422

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate?
The IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate (CID 2903183) is [[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate.
What is the SMILES notation for [[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate?
The canonical SMILES for [[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate is NC(=NOC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1.
What is the InChIKey of [[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate?
The InChIKey is LOTYWOCPKJMABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c19-16-9-7-13(8-10-16)17(20)21-23-18(22)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,(H2,20,21).
What are the key properties of [[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate?
[[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate has a molecular weight of 324.77 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate is sourced from PubChem (CID 2903183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).