N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide

C12H15ClN2O3 — CID 43243558

IUPACN-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
SMILESCCC(C)N(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-4-8(2)14(3)12(16)10-7-9(13)5-6-11(10)15(17)18/h5-8H,4H2,1-3H3
InChIKeyPYCCLRUDMTZEKO-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.12
Rot. Bonds4

About N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide

N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide (PubChem CID 43243558) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
PubChem CID43243558
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC NameN-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
SMILESCCC(C)N(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-4-8(2)14(3)12(16)10-7-9(13)5-6-11(10)15(17)18/h5-8H,4H2,1-3H3
InChIKeyPYCCLRUDMTZEKO-UHFFFAOYSA-N
XLogP3.12
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.12
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

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5-chloro-N-methyl-2-nitro-N-propylbenzamide
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N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 60794842
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5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 63965618
5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
CID 160700642
N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide
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5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
N-(1-bromopropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
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N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
CID 107187433
N,N-bis(2-amino-2-oxoethyl)-5-chloro-2-nitrobenzamide
CID 62923763

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide?
The IUPAC name of N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide (CID 43243558) is N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide is CCC(C)N(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide?
The InChIKey is PYCCLRUDMTZEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-4-8(2)14(3)12(16)10-7-9(13)5-6-11(10)15(17)18/h5-8H,4H2,1-3H3.
What are the key properties of N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide?
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide has a molecular weight of 270.72 g/mol, XLogP of 3.12, 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-5-chloro-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 43243558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).