N-heptan-2-yl-3-methyl-4-nitrobenzamide

C15H22N2O3 — CID 3452244

IUPACN-heptan-2-yl-3-methyl-4-nitrobenzamide
SMILESCCCCCC(C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H22N2O3/c1-4-5-6-7-12(3)16-15(18)13-8-9-14(17(19)20)11(2)10-13/h8-10,12H,4-7H2,1-3H3,(H,16,18)
InChIKeyDUBMQFMXSSJZJT-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.60
Rot. Bonds7

About N-heptan-2-yl-3-methyl-4-nitrobenzamide

N-heptan-2-yl-3-methyl-4-nitrobenzamide (PubChem CID 3452244) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-heptan-2-yl-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-heptan-2-yl-3-methyl-4-nitrobenzamide
PubChem CID3452244
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-heptan-2-yl-3-methyl-4-nitrobenzamide
SMILESCCCCCC(C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H22N2O3/c1-4-5-6-7-12(3)16-15(18)13-8-9-14(17(19)20)11(2)10-13/h8-10,12H,4-7H2,1-3H3,(H,16,18)
InChIKeyDUBMQFMXSSJZJT-UHFFFAOYSA-N
XLogP3.60
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-nitro-N-octan-2-ylbenzamide
CID 43020760
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
4-(ethylamino)-N-hexan-2-yl-3-nitrobenzamide
CID 62200101
N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide
CID 113273558
N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149
N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 65193829
3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide
CID 103579207
3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823027
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-3-methyl-4-nitrobenzamide?
The IUPAC name of N-heptan-2-yl-3-methyl-4-nitrobenzamide (CID 3452244) is N-heptan-2-yl-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-heptan-2-yl-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-heptan-2-yl-3-methyl-4-nitrobenzamide is CCCCCC(C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-heptan-2-yl-3-methyl-4-nitrobenzamide?
The InChIKey is DUBMQFMXSSJZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-5-6-7-12(3)16-15(18)13-8-9-14(17(19)20)11(2)10-13/h8-10,12H,4-7H2,1-3H3,(H,16,18).
What are the key properties of N-heptan-2-yl-3-methyl-4-nitrobenzamide?
N-heptan-2-yl-3-methyl-4-nitrobenzamide has a molecular weight of 278.35 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 3452244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).