(1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide

C14H13N5O — CID 172978404

IUPAC(1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc2ccccc2cc1CO
InChIInChI=1S/C14H13N5O/c15-7-13(14(16)17)19-18-12-6-10-4-2-1-3-9(10)5-11(12)8-20/h1-6,18,20H,8H2,(H3,16,17)/b19-13+
InChIKeyTYSFVOUDRUKHJI-CPNJWEJPSA-N
MW267.29 g/mol
LogP1.56
Rot. Bonds4

About (1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide (PubChem CID 172978404) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is (1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide
PubChem CID172978404
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name(1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc2ccccc2cc1CO
InChIInChI=1S/C14H13N5O/c15-7-13(14(16)17)19-18-12-6-10-4-2-1-3-9(10)5-11(12)8-20/h1-6,18,20H,8H2,(H3,16,17)/b19-13+
InChIKeyTYSFVOUDRUKHJI-CPNJWEJPSA-N
XLogP1.56
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
(1Z)-2-amino-2-imino-N-(2-iodoanilino)ethanimidoyl cyanide
CID 172980468
(1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide
CID 172977189
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
(1Z)-2-amino-2-imino-N-[(2-phenyl-1-benzofuran-7-yl)amino]ethanimidoyl cyanide
CID 172978752
(1Z)-2-amino-N-[2-(3,5-difluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979840
(1Z)-2-amino-N-(4-tert-butyl-2-phenylanilino)-2-iminoethanimidoyl cyanide
CID 172976210
(1Z)-2-amino-2-imino-N-(isoquinolin-5-ylamino)ethanimidoyl cyanide
CID 172931817
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849
(1Z)-2-amino-2-imino-N-(2-propan-2-yloxyanilino)ethanimidoyl cyanide
CID 172976119
(1Z)-2-amino-N-[2-(3,4-difluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172977146
(1Z)-2-amino-N-(2-chloro-5-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172931799

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide (CID 172978404) is (1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc2ccccc2cc1CO.
What is the InChIKey of (1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide?
The InChIKey is TYSFVOUDRUKHJI-CPNJWEJPSA-N. The full InChI is InChI=1S/C14H13N5O/c15-7-13(14(16)17)19-18-12-6-10-4-2-1-3-9(10)5-11(12)8-20/h1-6,18,20H,8H2,(H3,16,17)/b19-13+.
What are the key properties of (1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide has a molecular weight of 267.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).