N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide

C11H13ClN2O4 — CID 104784784

IUPACN-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NC(C)CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-7(6-12)13-11(15)8-3-4-9(14(16)17)10(5-8)18-2/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyJUDOIZDUKXITHY-UHFFFAOYSA-N
MW272.69 g/mol
LogP1.96
Rot. Bonds5

About N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide

N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide (PubChem CID 104784784) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
PubChem CID104784784
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC NameN-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NC(C)CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-7(6-12)13-11(15)8-3-4-9(14(16)17)10(5-8)18-2/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyJUDOIZDUKXITHY-UHFFFAOYSA-N
XLogP1.96
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 106183180
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
CID 114305964
N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104783705
N-(1-chloropropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114299444
N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
CID 106355322
N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737402
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide
CID 114299525
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide (CID 104784784) is N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)NC(C)CCl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide?
The InChIKey is JUDOIZDUKXITHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-7(6-12)13-11(15)8-3-4-9(14(16)17)10(5-8)18-2/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide?
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide has a molecular weight of 272.69 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 104784784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).