N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide

C12H13N3O4 — CID 104783373

IUPACN-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide
SMILESCCC(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H13N3O4/c1-3-8(7-13)14-12(16)10-5-4-9(15(17)18)6-11(10)19-2/h4-6,8H,3H2,1-2H3,(H,14,16)
InChIKeyQREQODRTIRZSPC-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.64
Rot. Bonds5

About N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide

N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide (PubChem CID 104783373) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide
PubChem CID104783373
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC NameN-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide
SMILESCCC(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H13N3O4/c1-3-8(7-13)14-12(16)10-5-4-9(15(17)18)6-11(10)19-2/h4-6,8H,3H2,1-2H3,(H,14,16)
InChIKeyQREQODRTIRZSPC-UHFFFAOYSA-N
XLogP1.64
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
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-(1,3-dihydroxypropan-2-yl)-2-methoxy-4-nitrobenzamide
CID 104783674
2-(2-methoxy-4-nitrobenzoyl)butanenitrile
CID 104783458
2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 104783302
N,2-dimethoxy-4-nitrobenzamide
CID 44632214
N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647
N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide
CID 104783824
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551
2-methoxy-4-nitrobenzoate
CID 6995516
N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 61119679
N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide
CID 104783659
N-(2-amino-3-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104783820

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide?
The IUPAC name of N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide (CID 104783373) is N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide is CCC(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide?
The InChIKey is QREQODRTIRZSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-3-8(7-13)14-12(16)10-5-4-9(15(17)18)6-11(10)19-2/h4-6,8H,3H2,1-2H3,(H,14,16).
What are the key properties of N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide?
N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide has a molecular weight of 263.25 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-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide is sourced from PubChem (CID 104783373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).