(1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide

C14H14ClN5O — CID 172976278

IUPAC(1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)c2oc(CC)c(C)c2c1
InChIInChI=1S/C14H14ClN5O/c1-3-12-7(2)9-4-8(5-10(15)13(9)21-12)19-20-11(6-16)14(17)18/h4-5,19H,3H2,1-2H3,(H3,17,18)/b20-11+
InChIKeyCJCSPQCBWTUYEY-RGVLZGJSSA-N
MW303.75 g/mol
LogP3.18
Rot. Bonds4

About (1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide (PubChem CID 172976278) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is (1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide
PubChem CID172976278
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name(1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)c2oc(CC)c(C)c2c1
InChIInChI=1S/C14H14ClN5O/c1-3-12-7(2)9-4-8(5-10(15)13(9)21-12)19-20-11(6-16)14(17)18/h4-5,19H,3H2,1-2H3,(H3,17,18)/b20-11+
InChIKeyCJCSPQCBWTUYEY-RGVLZGJSSA-N
XLogP3.18
TPSA111.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.18
H-Bond Donors ≤ 53
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-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980242
(1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172977042
(1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976932
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide
CID 172977506
(1Z)-2-amino-N-(2,4-dichloro-6-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931915
(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978388
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
(1Z)-2-amino-N-(3,5-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980258
(1Z)-2-amino-2-imino-N-[(2-methyl-4-oxo-1H-quinolin-6-yl)amino]ethanimidoyl cyanide
CID 172979925
(1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172932081

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide (CID 172976278) is (1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)c2oc(CC)c(C)c2c1.
What is the InChIKey of (1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide?
The InChIKey is CJCSPQCBWTUYEY-RGVLZGJSSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-3-12-7(2)9-4-8(5-10(15)13(9)21-12)19-20-11(6-16)14(17)18/h4-5,19H,3H2,1-2H3,(H3,17,18)/b20-11+.
What are the key properties of (1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide has a molecular weight of 303.75 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).