N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide

C13H13N3O4 — CID 63821049

IUPACN-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(C#N)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c1-20-12-5-4-9(6-11(12)16(18)19)13(17)15-10(7-14)8-2-3-8/h4-6,8,10H,2-3H2,1H3,(H,15,17)
InChIKeySMDMNWFZHBMRLS-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.64
Rot. Bonds5

About N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide

N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide (PubChem CID 63821049) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide
PubChem CID63821049
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC NameN-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(C#N)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c1-20-12-5-4-9(6-11(12)16(18)19)13(17)15-10(7-14)8-2-3-8/h4-6,8,10H,2-3H2,1H3,(H,15,17)
InChIKeySMDMNWFZHBMRLS-UHFFFAOYSA-N
XLogP1.64
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[cyano(cyclopropyl)methyl]-4-methoxybenzamide
CID 63820678
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxy-3-nitrobenzamide
CID 129376617
N-(2-amino-1-cyclohexylethyl)-4-methoxy-3-nitrobenzamide;hydrochloride
CID 119591436
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
CID 114297314
N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 8915009
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 81084501
3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide
CID 99636990
N-[cyano(cyclopropyl)methyl]-3,4-difluorobenzamide
CID 63821791
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064

Frequently Asked Questions

What is the IUPAC name of N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide (CID 63821049) is N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NC(C#N)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is SMDMNWFZHBMRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-20-12-5-4-9(6-11(12)16(18)19)13(17)15-10(7-14)8-2-3-8/h4-6,8,10H,2-3H2,1H3,(H,15,17).
What are the key properties of N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide?
N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 275.26 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 63821049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).