N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide

C14H19ClN2O3 — CID 63390779

IUPACN-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N(CCCCl)C(C)C
InChIInChI=1S/C14H19ClN2O3/c1-10(2)16(8-4-7-15)14(18)13-9-12(17(19)20)6-5-11(13)3/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyCZUOEXLCIUSJJE-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.38
Rot. Bonds6

About N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide

N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide (PubChem CID 63390779) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide
PubChem CID63390779
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC NameN-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N(CCCCl)C(C)C
InChIInChI=1S/C14H19ClN2O3/c1-10(2)16(8-4-7-15)14(18)13-9-12(17(19)20)6-5-11(13)3/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyCZUOEXLCIUSJJE-UHFFFAOYSA-N
XLogP3.38
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.38
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-amino-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 62186189
2-fluoro-N-(2-methylpropyl)-5-nitro-N-propan-2-ylbenzamide
CID 61052359
N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
CID 63390870
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
CID 63390732
2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 60832066
N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide
CID 106156713
N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide
CID 61040915
2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide
CID 63660382
3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62827918
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide
CID 109380854
N-(3-chloropropyl)-2-fluoro-N-propan-2-ylbenzamide
CID 63390556

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide (CID 63390779) is N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)N(CCCCl)C(C)C.
What is the InChIKey of N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide?
The InChIKey is CZUOEXLCIUSJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10(2)16(8-4-7-15)14(18)13-9-12(17(19)20)6-5-11(13)3/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide?
N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide has a molecular weight of 298.77 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 63390779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).