(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

C17H13ClN2O5 — CID 9209740

IUPAC(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NCc1ccccc1Cl
InChIInChI=1S/C17H13ClN2O5/c18-13-4-2-1-3-12(13)9-19-17(21)6-5-11-7-15-16(25-10-24-15)8-14(11)20(22)23/h1-8H,9-10H2,(H,19,21)/b6-5+
InChIKeyGMLAWTGPLNGARZ-AATRIKPKSA-N
MW360.75 g/mol
LogP3.31
Rot. Bonds5

About (E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 9209740) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is (E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID9209740
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NCc1ccccc1Cl
InChIInChI=1S/C17H13ClN2O5/c18-13-4-2-1-3-12(13)9-19-17(21)6-5-11-7-15-16(25-10-24-15)8-14(11)20(22)23/h1-8H,9-10H2,(H,19,21)/b6-5+
InChIKeyGMLAWTGPLNGARZ-AATRIKPKSA-N
XLogP3.31
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9034422
(E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9269419
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9471813
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483449
4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 9206851
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
CID 55798750
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9191928
(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9104688

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (CID 9209740) is (E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NCc1ccccc1Cl.
What is the InChIKey of (E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is GMLAWTGPLNGARZ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c18-13-4-2-1-3-12(13)9-19-17(21)6-5-11-7-15-16(25-10-24-15)8-14(11)20(22)23/h1-8H,9-10H2,(H,19,21)/b6-5+.
What are the key properties of (E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 360.75 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 9209740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).