4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide

C13H18ClN3O3 — CID 62199360

IUPAC4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide
SMILESCCCCC(C)NC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18ClN3O3/c1-3-4-5-8(2)16-13(18)9-6-10(14)12(15)11(7-9)17(19)20/h6-8H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyZSBJQLCGAXKCLB-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.14
Rot. Bonds6

About 4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide

4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide (PubChem CID 62199360) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide
PubChem CID62199360
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide
SMILESCCCCC(C)NC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18ClN3O3/c1-3-4-5-8(2)16-13(18)9-6-10(14)12(15)11(7-9)17(19)20/h6-8H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyZSBJQLCGAXKCLB-UHFFFAOYSA-N
XLogP3.14
TPSA98.26 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 ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938
4-amino-3-chloro-5-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 62160244
4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145025
4-(ethylamino)-N-hexan-2-yl-3-nitrobenzamide
CID 62200101
N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide
CID 62155140
4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62154118
2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 107123118
N-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244
3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide
CID 62170942
3-methyl-4-nitro-N-octan-2-ylbenzamide
CID 43020760
4-amino-3-chloro-N-(2-hydroxypropyl)-N-methyl-5-nitrobenzamide
CID 62338016
4-amino-3,5-dichloro-N-[4-(dimethylamino)butan-2-yl]benzamide
CID 82833362

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide?
The IUPAC name of 4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide (CID 62199360) is 4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide.
What is the SMILES notation for 4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide?
The canonical SMILES for 4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide is CCCCC(C)NC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide?
The InChIKey is ZSBJQLCGAXKCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-3-4-5-8(2)16-13(18)9-6-10(14)12(15)11(7-9)17(19)20/h6-8H,3-5,15H2,1-2H3,(H,16,18).
What are the key properties of 4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide?
4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide has a molecular weight of 299.76 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide is sourced from PubChem (CID 62199360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).