8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide

C19H13ClN4O — CID 58553731

IUPAC8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
SMILES[C-]#[N+]c1cccc(Cl)c1-c1cccc2ccc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C19H13ClN4O/c1-23-16-7-3-6-15(20)17(16)13-5-2-4-11-8-9-12(10-14(11)13)18(25)24-19(21)22/h2-10H,(H4,21,22,24,25)
InChIKeyBJBVCCAJJMNGTC-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.12
Rot. Bonds2

About 8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide

8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide (PubChem CID 58553731) has the molecular formula C19H13ClN4O and a molecular weight of 348.79 g/mol. Its IUPAC name is 8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide.

Molecular Properties

Compound Name8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
PubChem CID58553731
Molecular FormulaC19H13ClN4O
Molecular Weight348.79 g/mol
Exact Mass348.08
IUPAC Name8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
SMILES[C-]#[N+]c1cccc(Cl)c1-c1cccc2ccc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C19H13ClN4O/c1-23-16-7-3-6-15(20)17(16)13-5-2-4-11-8-9-12(10-14(11)13)18(25)24-19(21)22/h2-10H,(H4,21,22,24,25)
InChIKeyBJBVCCAJJMNGTC-UHFFFAOYSA-N
XLogP4.12
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The IUPAC name of 8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide (CID 58553731) is 8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide.
What is the SMILES notation for 8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The canonical SMILES for 8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide is [C-]#[N+]c1cccc(Cl)c1-c1cccc2ccc(C(=O)N=C(N)N)cc12.
What is the InChIKey of 8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
The InChIKey is BJBVCCAJJMNGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O/c1-23-16-7-3-6-15(20)17(16)13-5-2-4-11-8-9-12(10-14(11)13)18(25)24-19(21)22/h2-10H,(H4,21,22,24,25).
What are the key properties of 8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide?
8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide has a molecular weight of 348.79 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-6-isocyanophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide is sourced from PubChem (CID 58553731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).