N-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide

C19H13FN4O — CID 58553353

IUPACN-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide
SMILES[C-]#[N+]c1cccc(-c2cccc3ccc(C(=O)N=C(N)N)cc23)c1F
InChIInChI=1S/C19H13FN4O/c1-23-16-7-3-6-14(17(16)20)13-5-2-4-11-8-9-12(10-15(11)13)18(25)24-19(21)22/h2-10H,(H4,21,22,24,25)
InChIKeyIWVKPMSQJSQFRQ-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.61
Rot. Bonds2

About N-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide

N-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide (PubChem CID 58553353) has the molecular formula C19H13FN4O and a molecular weight of 332.34 g/mol. Its IUPAC name is N-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide
PubChem CID58553353
Molecular FormulaC19H13FN4O
Molecular Weight332.34 g/mol
Exact Mass332.11
IUPAC NameN-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide
SMILES[C-]#[N+]c1cccc(-c2cccc3ccc(C(=O)N=C(N)N)cc23)c1F
InChIInChI=1S/C19H13FN4O/c1-23-16-7-3-6-14(17(16)20)13-5-2-4-11-8-9-12(10-15(11)13)18(25)24-19(21)22/h2-10H,(H4,21,22,24,25)
InChIKeyIWVKPMSQJSQFRQ-UHFFFAOYSA-N
XLogP3.61
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.61
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 N-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide (CID 58553353) is N-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide is [C-]#[N+]c1cccc(-c2cccc3ccc(C(=O)N=C(N)N)cc23)c1F.
What is the InChIKey of N-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide?
The InChIKey is IWVKPMSQJSQFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O/c1-23-16-7-3-6-14(17(16)20)13-5-2-4-11-8-9-12(10-15(11)13)18(25)24-19(21)22/h2-10H,(H4,21,22,24,25).
What are the key properties of N-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide?
N-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide has a molecular weight of 332.34 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-8-(2-fluoro-3-isocyanophenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 58553353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).