3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide

C13H18ClN3O3 — CID 62170942

IUPAC3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide
SMILESCCCNc1c(Cl)cc(C(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O3/c1-4-5-15-12-10(14)6-9(7-11(12)17(19)20)13(18)16-8(2)3/h6-8,15H,4-5H2,1-3H3,(H,16,18)
InChIKeyYEISPTARHHMCDQ-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.21
Rot. Bonds6

About 3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide

3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide (PubChem CID 62170942) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide.

Molecular Properties

Compound Name3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide
PubChem CID62170942
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide
SMILESCCCNc1c(Cl)cc(C(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O3/c1-4-5-15-12-10(14)6-9(7-11(12)17(19)20)13(18)16-8(2)3/h6-8,15H,4-5H2,1-3H3,(H,16,18)
InChIKeyYEISPTARHHMCDQ-UHFFFAOYSA-N
XLogP3.21
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-nitro-4-(propylamino)benzamide
CID 62167214
N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide
CID 62172404
3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide
CID 62171484
4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
CID 4628263
3-chloro-4-hydrazinyl-5-nitro-N-propylbenzamide
CID 62237870
3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide
CID 62185228
ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate
CID 82781155
3-chloro-4-(methylamino)-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 62173035
3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
CID 62691881
4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide
CID 62199360
3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide
CID 115622723
methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate
CID 60654184

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide?
The IUPAC name of 3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide (CID 62170942) is 3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide.
What is the SMILES notation for 3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide?
The canonical SMILES for 3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide is CCCNc1c(Cl)cc(C(=O)NC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide?
The InChIKey is YEISPTARHHMCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-4-5-15-12-10(14)6-9(7-11(12)17(19)20)13(18)16-8(2)3/h6-8,15H,4-5H2,1-3H3,(H,16,18).
What are the key properties of 3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide?
3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide has a molecular weight of 299.76 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide is sourced from PubChem (CID 62170942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).