methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate

C11H10Cl2N2O4 — CID 58937932

IUPACmethyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate
SMILESC=C(CNC(=O)OC)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C11H10Cl2N2O4/c1-6(5-14-11(16)19-2)8-3-7(15(17)18)4-9(12)10(8)13/h3-4H,1,5H2,2H3,(H,14,16)
InChIKeyFFEFYPGVNJUILK-UHFFFAOYSA-N
MW305.12 g/mol
LogP3.27
Rot. Bonds4

About methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate

methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate (PubChem CID 58937932) has the molecular formula C11H10Cl2N2O4 and a molecular weight of 305.12 g/mol. Its IUPAC name is methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate
PubChem CID58937932
Molecular FormulaC11H10Cl2N2O4
Molecular Weight305.12 g/mol
Exact Mass304.00
IUPAC Namemethyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate
SMILESC=C(CNC(=O)OC)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C11H10Cl2N2O4/c1-6(5-14-11(16)19-2)8-3-7(15(17)18)4-9(12)10(8)13/h3-4H,1,5H2,2H3,(H,14,16)
InChIKeyFFEFYPGVNJUILK-UHFFFAOYSA-N
XLogP3.27
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methyl-5-nitro-N-prop-2-enylbenzamide
CID 107189270
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
(3-methoxy-3-methylbutyl) 2,3-dichloro-5-nitrobenzoate
CID 107167069
N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
CID 107189473
2,3-dichloro-N-(2-ethyl-2-hydroxybutyl)-5-nitrobenzamide
CID 107189017
2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid
CID 107186409
N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
CID 107187433
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide
CID 107187529
N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide
CID 107191983
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate?
The IUPAC name of methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate (CID 58937932) is methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate?
The canonical SMILES for methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate is C=C(CNC(=O)OC)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate?
The InChIKey is FFEFYPGVNJUILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O4/c1-6(5-14-11(16)19-2)8-3-7(15(17)18)4-9(12)10(8)13/h3-4H,1,5H2,2H3,(H,14,16).
What are the key properties of methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate?
methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate has a molecular weight of 305.12 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(2,3-dichloro-5-nitrophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 58937932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).