3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide

C15H21ClN2O3 — CID 82776447

IUPAC3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
SMILESCC(C)CN(CC(C)C)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-10(2)8-17(9-11(3)4)15(19)12-5-6-14(18(20)21)13(16)7-12/h5-7,10-11H,8-9H2,1-4H3
InChIKeyVWGSFIIDLMFQGO-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.00
Rot. Bonds6

About 3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide

3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide (PubChem CID 82776447) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
PubChem CID82776447
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
SMILESCC(C)CN(CC(C)C)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-10(2)8-17(9-11(3)4)15(19)12-5-6-14(18(20)21)13(16)7-12/h5-7,10-11H,8-9H2,1-4H3
InChIKeyVWGSFIIDLMFQGO-UHFFFAOYSA-N
XLogP4.00
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.00
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-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
CID 82780952
3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 136558707
3-chloro-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 82775046
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
N-(2-amino-2-oxoethyl)-4-chloro-N-(2-methylpropyl)-3-nitrobenzamide
CID 61052640
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
CID 82781671
N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
CID 103873332
4-methylpentan-2-yl 3-chloro-4-nitrobenzoate
CID 82787588
3-bromo-4-chloro-N,N-bis(2-methylpropyl)benzamide
CID 107999335
methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
CID 103873122

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide?
The IUPAC name of 3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide (CID 82776447) is 3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide is CC(C)CN(CC(C)C)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide?
The InChIKey is VWGSFIIDLMFQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10(2)8-17(9-11(3)4)15(19)12-5-6-14(18(20)21)13(16)7-12/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of 3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide?
3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide has a molecular weight of 312.80 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 82776447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).