(E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide

C16H15ClN2O3 — CID 134483859

IUPAC(E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
SMILES[H]/N=C1\C(Cl)=C(/C=C(\C)C(=O)NCCO)C(=O)c2ccccc21
InChIInChI=1S/C16H15ClN2O3/c1-9(16(22)19-6-7-20)8-12-13(17)14(18)10-4-2-3-5-11(10)15(12)21/h2-5,8,18,20H,6-7H2,1H3,(H,19,22)/b9-8+,18-14-
InChIKeyOLZARHWHIZPNHS-LWUAIRSFSA-N
MW318.76 g/mol
LogP1.80
Rot. Bonds4

About (E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide

(E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide (PubChem CID 134483859) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
PubChem CID134483859
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name(E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
SMILES[H]/N=C1\C(Cl)=C(/C=C(\C)C(=O)NCCO)C(=O)c2ccccc21
InChIInChI=1S/C16H15ClN2O3/c1-9(16(22)19-6-7-20)8-12-13(17)14(18)10-4-2-3-5-11(10)15(12)21/h2-5,8,18,20H,6-7H2,1H3,(H,19,22)/b9-8+,18-14-
InChIKeyOLZARHWHIZPNHS-LWUAIRSFSA-N
XLogP1.80
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-Hydroxyethyl)-3-(3-chloro-1,4-dioxonaphthoquinon-2-yl)-2-methylpropenamide
CID 25210558
3-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
CID 74430205
(E)-3-(3-chloro-1-methylidene-4-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
CID 89197012
(E)-3-(3-chloro-4-methylidene-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
CID 89197055
2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one
CID 143782700
(2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide
CID 177435488

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide (CID 134483859) is (E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide is [H]/N=C1\C(Cl)=C(/C=C(\C)C(=O)NCCO)C(=O)c2ccccc21.
What is the InChIKey of (E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
The InChIKey is OLZARHWHIZPNHS-LWUAIRSFSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-9(16(22)19-6-7-20)8-12-13(17)14(18)10-4-2-3-5-11(10)15(12)21/h2-5,8,18,20H,6-7H2,1H3,(H,19,22)/b9-8+,18-14-.
What are the key properties of (E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
(E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide has a molecular weight of 318.76 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-imino-1-oxonaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide is sourced from PubChem (CID 134483859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).