2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide

C13H16Cl2N2O3 — CID 63660382

IUPAC2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCCl)C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16Cl2N2O3/c1-9(2)16(8-4-7-14)13(18)12-10(15)5-3-6-11(12)17(19)20/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyVBAUBIRTEFJGAW-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.73
Rot. Bonds6

About 2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide

2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide (PubChem CID 63660382) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide
PubChem CID63660382
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCCl)C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16Cl2N2O3/c1-9(2)16(8-4-7-14)13(18)12-10(15)5-3-6-11(12)17(19)20/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyVBAUBIRTEFJGAW-UHFFFAOYSA-N
XLogP3.73
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.73
H-Bond Donors ≤ 50
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

2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide
CID 107202351
3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid
CID 55260612
2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide
CID 63658270
1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one
CID 146654141
N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
CID 63390732
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 112576318
N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide
CID 80662381
N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide
CID 63390779
2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131270632
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
2-chloro-6-nitrobenzoic acid
CID 170923318
3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzamide
CID 55185882

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide (CID 63660382) is 2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide is CC(C)N(CCCCl)C(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide?
The InChIKey is VBAUBIRTEFJGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-9(2)16(8-4-7-14)13(18)12-10(15)5-3-6-11(12)17(19)20/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of 2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide?
2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide has a molecular weight of 319.19 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 63660382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).