N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide

C15H16N2O3 — CID 115532484

IUPACN-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide
SMILESC#CCN(CC1CC1)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H16N2O3/c1-3-9-16(10-12-7-8-12)15(18)13-5-4-6-14(11(13)2)17(19)20/h1,4-6,12H,7-10H2,2H3
InChIKeyQQHAPRJYMDJCEY-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.39
Rot. Bonds5

About N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide

N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide (PubChem CID 115532484) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide
PubChem CID115532484
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC NameN-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide
SMILESC#CCN(CC1CC1)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H16N2O3/c1-3-9-16(10-12-7-8-12)15(18)13-5-4-6-14(11(13)2)17(19)20/h1,4-6,12H,7-10H2,2H3
InChIKeyQQHAPRJYMDJCEY-UHFFFAOYSA-N
XLogP2.39
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
N-(cyclopropylmethyl)-6-methyl-N-prop-2-ynylpyridine-2-carboxamide
CID 115532611
N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide
CID 113330101
3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide
CID 115532732
N-(cyclopropylmethyl)-2,6-difluoro-N-prop-2-ynylbenzamide
CID 115532787
N-(cyclopropylmethyl)-2,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532676
N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 78800410
N-(cyclobutylmethyl)-N-ethyl-2-hydroxy-3-nitrobenzamide
CID 107399084
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide
CID 78971101
2-hydroxy-3-nitro-N-prop-2-ynylbenzamide
CID 103746299
N-(cyclopropylmethyl)-3,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532487

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide?
The IUPAC name of N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide (CID 115532484) is N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide is C#CCN(CC1CC1)C(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide?
The InChIKey is QQHAPRJYMDJCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-9-16(10-12-7-8-12)15(18)13-5-4-6-14(11(13)2)17(19)20/h1,4-6,12H,7-10H2,2H3.
What are the key properties of N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide?
N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide has a molecular weight of 272.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 115532484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).