N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide

C11H13ClN2O3 — CID 114299682

IUPACN-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC(C)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O3/c1-7-4-3-5-9(10(7)14(16)17)11(15)13-8(2)6-12/h3-5,8H,6H2,1-2H3,(H,13,15)
InChIKeyMJNFXWQWXHBZCG-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.26
Rot. Bonds4

About N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide

N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide (PubChem CID 114299682) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
PubChem CID114299682
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC NameN-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC(C)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O3/c1-7-4-3-5-9(10(7)14(16)17)11(15)13-8(2)6-12/h3-5,8H,6H2,1-2H3,(H,13,15)
InChIKeyMJNFXWQWXHBZCG-UHFFFAOYSA-N
XLogP2.26
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.26
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-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
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N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide
CID 114299454
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
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N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 86992604
N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide
CID 61118874
3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide (CID 114299682) is N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NC(C)CCl)c1[N+](=O)[O-].
What is the InChIKey of N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide?
The InChIKey is MJNFXWQWXHBZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-7-4-3-5-9(10(7)14(16)17)11(15)13-8(2)6-12/h3-5,8H,6H2,1-2H3,(H,13,15).
What are the key properties of N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide?
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide has a molecular weight of 256.69 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 114299682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).