8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide

C17H13ClN4O — CID 58553503

IUPAC8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
SMILESNC(N)=NC(=O)c1ccc2cccc(-c3cccnc3Cl)c2c1
InChIInChI=1S/C17H13ClN4O/c18-15-13(5-2-8-21-15)12-4-1-3-10-6-7-11(9-14(10)12)16(23)22-17(19)20/h1-9H,(H4,19,20,22,23)
InChIKeyVBWMXDUZZXCUPN-UHFFFAOYSA-N
MW324.77 g/mol
LogP2.97
Rot. Bonds2

About 8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide

8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide (PubChem CID 58553503) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide.

Molecular Properties

Compound Name8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
PubChem CID58553503
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
SMILESNC(N)=NC(=O)c1ccc2cccc(-c3cccnc3Cl)c2c1
InChIInChI=1S/C17H13ClN4O/c18-15-13(5-2-8-21-15)12-4-1-3-10-6-7-11(9-14(10)12)16(23)22-17(19)20/h1-9H,(H4,19,20,22,23)
InChIKeyVBWMXDUZZXCUPN-UHFFFAOYSA-N
XLogP2.97
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-8-naphthalen-1-ylnaphthalene-2-carboxamide
CID 58553394
8-(4-chlorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 58553229
8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 58553241
N-(diaminomethylidene)-8-(2-methyl-4-pyridinyl)naphthalene-2-carboxamide
CID 58553352
8-(2-cyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 70227845
N-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide
CID 58553663
8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 58553731
N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide
CID 67961378
N-(diaminomethylidene)-4-(2,6-dichlorophenyl)quinoline-6-carboxamide
CID 67961386
N-(diaminomethylidene)-3-naphthalen-1-ylbenzamide;hydrochloride
CID 18945193
4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961427
methyl 8-(3-chloro-2-pyridinyl)naphthalene-2-carboxylate
CID 58553621

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The IUPAC name of 8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide (CID 58553503) is 8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide.
What is the SMILES notation for 8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The canonical SMILES for 8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide is NC(N)=NC(=O)c1ccc2cccc(-c3cccnc3Cl)c2c1.
What is the InChIKey of 8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The InChIKey is VBWMXDUZZXCUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c18-15-13(5-2-8-21-15)12-4-1-3-10-6-7-11(9-14(10)12)16(23)22-17(19)20/h1-9H,(H4,19,20,22,23).
What are the key properties of 8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide has a molecular weight of 324.77 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-3-pyridinyl)-N-(diaminomethylidene)naphthalene-2-carboxamide is sourced from PubChem (CID 58553503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).