2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide

C12H14ClN3O5 — CID 3278341

IUPAC2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H14ClN3O5/c1-3-7(4-2)14-12(17)9-5-8(15(18)19)6-10(11(9)13)16(20)21/h5-7H,3-4H2,1-2H3,(H,14,17)
InChIKeyXRMXLZFBPXOIPP-UHFFFAOYSA-N
MW315.71 g/mol
LogP3.07
Rot. Bonds6

About 2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide

2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide (PubChem CID 3278341) has the molecular formula C12H14ClN3O5 and a molecular weight of 315.71 g/mol. Its IUPAC name is 2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide
PubChem CID3278341
Molecular FormulaC12H14ClN3O5
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC Name2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H14ClN3O5/c1-3-7(4-2)14-12(17)9-5-8(15(18)19)6-10(11(9)13)16(20)21/h5-7H,3-4H2,1-2H3,(H,14,17)
InChIKeyXRMXLZFBPXOIPP-UHFFFAOYSA-N
XLogP3.07
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 107191756
N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide
CID 4628423
2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane
CID 143639792
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide
CID 107856634
2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide
CID 107200144
propan-2-yl 2-chloro-3,5-dinitrobenzoate
CID 15728260
2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 113351028
2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
CID 86048453
2-chloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitropyridine-3-carboxamide
CID 114046633
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 3276114
2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide
CID 4633435
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide?
The IUPAC name of 2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide (CID 3278341) is 2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide.
What is the SMILES notation for 2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide?
The canonical SMILES for 2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide is CCC(CC)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide?
The InChIKey is XRMXLZFBPXOIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O5/c1-3-7(4-2)14-12(17)9-5-8(15(18)19)6-10(11(9)13)16(20)21/h5-7H,3-4H2,1-2H3,(H,14,17).
What are the key properties of 2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide?
2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide has a molecular weight of 315.71 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide is sourced from PubChem (CID 3278341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).