3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide

C14H19ClN2O3 — CID 82780952

IUPAC3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
SMILESCC(C)CN(C(=O)c1ccc([N+](=O)[O-])c(Cl)c1)C(C)C
InChIInChI=1S/C14H19ClN2O3/c1-9(2)8-16(10(3)4)14(18)11-5-6-13(17(19)20)12(15)7-11/h5-7,9-10H,8H2,1-4H3
InChIKeyRLHFBHUUPOHYJQ-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.75
Rot. Bonds5

About 3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide

3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide (PubChem CID 82780952) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
PubChem CID82780952
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
SMILESCC(C)CN(C(=O)c1ccc([N+](=O)[O-])c(Cl)c1)C(C)C
InChIInChI=1S/C14H19ClN2O3/c1-9(2)8-16(10(3)4)14(18)11-5-6-13(17(19)20)12(15)7-11/h5-7,9-10H,8H2,1-4H3
InChIKeyRLHFBHUUPOHYJQ-UHFFFAOYSA-N
XLogP3.75
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-N,N-bis(2-methylpropyl)-4-nitrobenzamide
CID 82776447
3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
CID 103873332
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide
CID 82778505
3-chloro-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 82775046
3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 136558707
5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide
CID 62185663
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
N-(2-amino-2-oxoethyl)-4-chloro-N-(2-methylpropyl)-3-nitrobenzamide
CID 61052640
4-methylpentan-2-yl 3-chloro-4-nitrobenzoate
CID 82787588
3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide
CID 43377659
3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
CID 82781655

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide (CID 82780952) is 3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide is CC(C)CN(C(=O)c1ccc([N+](=O)[O-])c(Cl)c1)C(C)C.
What is the InChIKey of 3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide?
The InChIKey is RLHFBHUUPOHYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9(2)8-16(10(3)4)14(18)11-5-6-13(17(19)20)12(15)7-11/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide?
3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide has a molecular weight of 298.77 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 82780952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).