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

C13H18ClN3O3 — CID 107200144

IUPAC2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide
SMILESCCCC(CC)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N
InChIInChI=1S/C13H18ClN3O3/c1-3-5-8(4-2)16-13(18)10-6-9(17(19)20)7-11(14)12(10)15/h6-8H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyJYOMIPQSBPFAIT-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.14
Rot. Bonds6

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

2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide (PubChem CID 107200144) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide
PubChem CID107200144
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide
SMILESCCCC(CC)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N
InChIInChI=1S/C13H18ClN3O3/c1-3-5-8(4-2)16-13(18)10-6-9(17(19)20)7-11(14)12(10)15/h6-8H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyJYOMIPQSBPFAIT-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

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CID 62046048
N-hexan-3-yl-3,5-dinitrobenzamide
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CID 107191756
2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
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2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide
CID 107200277
2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide
CID 3278341
(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid
CID 107564256
5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide
CID 62161318
2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 107200057
2-amino-3-chloro-N-(4-chlorophenyl)-5-nitrobenzamide
CID 107199933
2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 113351028

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide?
The IUPAC name of 2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide (CID 107200144) is 2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide.
What is the SMILES notation for 2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide?
The canonical SMILES for 2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide is CCCC(CC)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N.
What is the InChIKey of 2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide?
The InChIKey is JYOMIPQSBPFAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-3-5-8(4-2)16-13(18)10-6-9(17(19)20)7-11(14)12(10)15/h6-8H,3-5,15H2,1-2H3,(H,16,18).
What are the key properties of 2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide?
2-amino-3-chloro-N-hexan-3-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 2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide is sourced from PubChem (CID 107200144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).