2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide

C11H11ClN2O3 — CID 114618707

IUPAC2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
SMILESC=C(C)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O3/c1-7(2)6-13-11(15)10-8(12)4-3-5-9(10)14(16)17/h3-5H,1,6H2,2H3,(H,13,15)
InChIKeyMWYZMYCDGYVRAL-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.55
Rot. Bonds4

About 2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide

2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide (PubChem CID 114618707) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
PubChem CID114618707
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
SMILESC=C(C)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O3/c1-7(2)6-13-11(15)10-8(12)4-3-5-9(10)14(16)17/h3-5H,1,6H2,2H3,(H,13,15)
InChIKeyMWYZMYCDGYVRAL-UHFFFAOYSA-N
XLogP2.55
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.55
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

N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide
CID 119523735
N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
CID 113275303
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 119188346
methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
CID 103492740
4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid
CID 119173026
N-(6-bromohexyl)-2-chloro-6-nitrobenzamide
CID 107847753
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
CID 106155607
3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067150
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide
CID 107867433
N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride
CID 119667313
N-[(3-bromophenyl)methyl]-2-chloro-6-nitrobenzamide
CID 63659649

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide?
The IUPAC name of 2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide (CID 114618707) is 2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide is C=C(C)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide?
The InChIKey is MWYZMYCDGYVRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-7(2)6-13-11(15)10-8(12)4-3-5-9(10)14(16)17/h3-5H,1,6H2,2H3,(H,13,15).
What are the key properties of 2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide?
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide has a molecular weight of 254.67 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide is sourced from PubChem (CID 114618707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).