2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide

C11H10Cl2N2O3 — CID 107189270

IUPAC2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C11H10Cl2N2O3/c1-3-4-14(2)11(16)8-5-7(15(17)18)6-9(12)10(8)13/h3,5-6H,1,4H2,2H3
InChIKeyPWEDOJVRPVSLAT-UHFFFAOYSA-N
MW289.12 g/mol
LogP3.16
Rot. Bonds4

About 2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide

2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide (PubChem CID 107189270) has the molecular formula C11H10Cl2N2O3 and a molecular weight of 289.12 g/mol. Its IUPAC name is 2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide
PubChem CID107189270
Molecular FormulaC11H10Cl2N2O3
Molecular Weight289.12 g/mol
Exact Mass288.01
IUPAC Name2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C11H10Cl2N2O3/c1-3-4-14(2)11(16)8-5-7(15(17)18)6-9(12)10(8)13/h3,5-6H,1,4H2,2H3
InChIKeyPWEDOJVRPVSLAT-UHFFFAOYSA-N
XLogP3.16
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2,3-dichloro-N-cyclopropyl-5-nitro-N-prop-2-enylbenzamide
CID 107189275
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
5-amino-2,3-dichloro-N-methyl-N-prop-2-enylbenzamide
CID 107185667
2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide
CID 107187436
N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
CID 107187433
2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide
CID 107187529
2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide
CID 107189429
2,3-dichloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107188279
2,3-dichloro-N-methyl-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 107188640
2,3-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 107189508
2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide
CID 115640319
N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide
CID 107187707

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide?
The IUPAC name of 2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide (CID 107189270) is 2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for 2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for 2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide is C=CCN(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide?
The InChIKey is PWEDOJVRPVSLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O3/c1-3-4-14(2)11(16)8-5-7(15(17)18)6-9(12)10(8)13/h3,5-6H,1,4H2,2H3.
What are the key properties of 2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide?
2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide has a molecular weight of 289.12 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 107189270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).