2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide

C12H13Cl3N2O3 — CID 107867433

IUPAC2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13Cl3N2O3/c1-2-12(6-13,7-14)16-11(18)10-8(15)4-3-5-9(10)17(19)20/h3-5H,2,6-7H2,1H3,(H,16,18)
InChIKeyLDLNBXJWSSXRDL-UHFFFAOYSA-N
MW339.61 g/mol
LogP3.60
Rot. Bonds6

About 2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide

2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide (PubChem CID 107867433) has the molecular formula C12H13Cl3N2O3 and a molecular weight of 339.61 g/mol. Its IUPAC name is 2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide
PubChem CID107867433
Molecular FormulaC12H13Cl3N2O3
Molecular Weight339.61 g/mol
Exact Mass338.00
IUPAC Name2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13Cl3N2O3/c1-2-12(6-13,7-14)16-11(18)10-8(15)4-3-5-9(10)17(19)20/h3-5H,2,6-7H2,1H3,(H,16,18)
InChIKeyLDLNBXJWSSXRDL-UHFFFAOYSA-N
XLogP3.60
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.61
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide
CID 107867672
N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide
CID 114304453
4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 63660344
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide
CID 106355847
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304558
(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63659637
3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide
CID 115541131
2-chloro-6-nitrobenzoic acid
CID 170923318
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide
CID 114010841

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide (CID 107867433) is 2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide is CCC(CCl)(CCl)NC(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide?
The InChIKey is LDLNBXJWSSXRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O3/c1-2-12(6-13,7-14)16-11(18)10-8(15)4-3-5-9(10)17(19)20/h3-5H,2,6-7H2,1H3,(H,16,18).
What are the key properties of 2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide?
2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide has a molecular weight of 339.61 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide is sourced from PubChem (CID 107867433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).