2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide

C12H13ClN2O3 — CID 106186457

IUPAC2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide
SMILESCC(C)=CCNC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H13ClN2O3/c1-8(2)6-7-14-12(16)9-4-3-5-10(11(9)13)15(17)18/h3-6H,7H2,1-2H3,(H,14,16)
InChIKeyMQIMVZWKAQZSCK-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.94
Rot. Bonds4

About 2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide

2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide (PubChem CID 106186457) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide
PubChem CID106186457
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide
SMILESCC(C)=CCNC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H13ClN2O3/c1-8(2)6-7-14-12(16)9-4-3-5-10(11(9)13)15(17)18/h3-6H,7H2,1-2H3,(H,14,16)
InChIKeyMQIMVZWKAQZSCK-UHFFFAOYSA-N
XLogP2.94
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.94
H-Bond Donors ≤ 51
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-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
CID 119049900
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 104759986
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 106252009
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide
CID 114009629
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099
2-chloro-N-(4-hydroxyphenyl)-3-nitrobenzamide
CID 115931016
2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide
CID 115930932
2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 115931067
ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate
CID 115931277

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide (CID 106186457) is 2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide is CC(C)=CCNC(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide?
The InChIKey is MQIMVZWKAQZSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-8(2)6-7-14-12(16)9-4-3-5-10(11(9)13)15(17)18/h3-6H,7H2,1-2H3,(H,14,16).
What are the key properties of 2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide?
2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide has a molecular weight of 268.70 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide is sourced from PubChem (CID 106186457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).