2-chloro-N-heptyl-5-nitrobenzamide

C14H19ClN2O3 — CID 5111149

IUPAC2-chloro-N-heptyl-5-nitrobenzamide
SMILESCCCCCCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-2-3-4-5-6-9-16-14(18)12-10-11(17(19)20)7-8-13(12)15/h7-8,10H,2-6,9H2,1H3,(H,16,18)
InChIKeyIHASZBDEOUVXPX-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.95
Rot. Bonds8

About 2-chloro-N-heptyl-5-nitrobenzamide

2-chloro-N-heptyl-5-nitrobenzamide (PubChem CID 5111149) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-chloro-N-heptyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-heptyl-5-nitrobenzamide
PubChem CID5111149
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-chloro-N-heptyl-5-nitrobenzamide
SMILESCCCCCCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-2-3-4-5-6-9-16-14(18)12-10-11(17(19)20)7-8-13(12)15/h7-8,10H,2-6,9H2,1H3,(H,16,18)
InChIKeyIHASZBDEOUVXPX-UHFFFAOYSA-N
XLogP3.95
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
1-[(2-chloro-5-nitrobenzoyl)amino]-3-pentylthiourea
CID 9220382
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
2-(cycloheptylamino)-N-hexyl-5-nitrobenzamide
CID 22467514
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
N-dodecyl-3,5-dinitrobenzamide
CID 3416063

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-heptyl-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-heptyl-5-nitrobenzamide (CID 5111149) is 2-chloro-N-heptyl-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-heptyl-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-heptyl-5-nitrobenzamide is CCCCCCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-heptyl-5-nitrobenzamide?
The InChIKey is IHASZBDEOUVXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-2-3-4-5-6-9-16-14(18)12-10-11(17(19)20)7-8-13(12)15/h7-8,10H,2-6,9H2,1H3,(H,16,18).
What are the key properties of 2-chloro-N-heptyl-5-nitrobenzamide?
2-chloro-N-heptyl-5-nitrobenzamide has a molecular weight of 298.77 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-heptyl-5-nitrobenzamide is sourced from PubChem (CID 5111149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).