N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide

C12H14Cl2N2O3 — CID 107187433

IUPACN-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
SMILESCCC(C)N(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3/c1-4-7(2)15(3)12(17)9-5-8(16(18)19)6-10(13)11(9)14/h5-7H,4H2,1-3H3
InChIKeyWFIRXTDRGRYKFM-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.77
Rot. Bonds4

About N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide

N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide (PubChem CID 107187433) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
PubChem CID107187433
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC NameN-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
SMILESCCC(C)N(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3/c1-4-7(2)15(3)12(17)9-5-8(16(18)19)6-10(13)11(9)14/h5-7H,4H2,1-3H3
InChIKeyWFIRXTDRGRYKFM-UHFFFAOYSA-N
XLogP3.77
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.77
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

2,3-dichloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107188279
2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide
CID 107187529
2-amino-3-chloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107200357
2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide
CID 107187436
N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide
CID 107187707
2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide
CID 107189429
2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide
CID 107189270
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
2-amino-N-butan-2-yl-N-methyl-5-nitropyridine-3-carboxamide
CID 104589876
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
2,3-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 107189508
2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide
CID 107188914

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide?
The IUPAC name of N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide (CID 107187433) is N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide is CCC(C)N(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide?
The InChIKey is WFIRXTDRGRYKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-4-7(2)15(3)12(17)9-5-8(16(18)19)6-10(13)11(9)14/h5-7H,4H2,1-3H3.
What are the key properties of N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide?
N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide has a molecular weight of 305.16 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 107187433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).