(1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide

C19H14BrN5O — CID 172976779

IUPAC(1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Br)cccc1-c1c(O)ccc2ccccc12
InChIInChI=1S/C19H14BrN5O/c20-14-7-3-6-13(18(14)25-24-15(10-21)19(22)23)17-12-5-2-1-4-11(12)8-9-16(17)26/h1-9,25-26H,(H3,22,23)/b24-15+
InChIKeyHOAGUSHFFAGVSL-BUVRLJJBSA-N
MW408.26 g/mol
LogP4.20
Rot. Bonds4

About (1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172976779) has the molecular formula C19H14BrN5O and a molecular weight of 408.26 g/mol. Its IUPAC name is (1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172976779
Molecular FormulaC19H14BrN5O
Molecular Weight408.26 g/mol
Exact Mass407.04
IUPAC Name(1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Br)cccc1-c1c(O)ccc2ccccc12
InChIInChI=1S/C19H14BrN5O/c20-14-7-3-6-13(18(14)25-24-15(10-21)19(22)23)17-12-5-2-1-4-11(12)8-9-16(17)26/h1-9,25-26H,(H3,22,23)/b24-15+
InChIKeyHOAGUSHFFAGVSL-BUVRLJJBSA-N
XLogP4.20
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 54.20
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-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977129
(1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide
CID 172976805
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid
CID 172980133
(1Z)-2-amino-N-[[3-(hydroxymethyl)naphthalen-2-yl]amino]-2-iminoethanimidoyl cyanide
CID 172978404
(1Z)-2-amino-N-(2-bromo-3-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931872
(1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979697
1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol
CID 168637383
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849
(1Z)-2-amino-N-(4-bromo-2,6-diiodoanilino)-2-iminoethanimidoyl cyanide
CID 172977162
(1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172931884

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide (CID 172976779) is (1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1c(Br)cccc1-c1c(O)ccc2ccccc12.
What is the InChIKey of (1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is HOAGUSHFFAGVSL-BUVRLJJBSA-N. The full InChI is InChI=1S/C19H14BrN5O/c20-14-7-3-6-13(18(14)25-24-15(10-21)19(22)23)17-12-5-2-1-4-11(12)8-9-16(17)26/h1-9,25-26H,(H3,22,23)/b24-15+.
What are the key properties of (1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 408.26 g/mol, XLogP of 4.20, 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-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).