2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide

C12H13N3O4 — CID 175326898

IUPAC2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cc(C(N)=O)c1CC1CC1
InChIInChI=1S/C12H13N3O4/c13-11(16)9-4-7(15(18)19)5-10(12(14)17)8(9)3-6-1-2-6/h4-6H,1-3H2,(H2,13,16)(H2,14,17)
InChIKeyQAOQJXXTWSRVRY-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.75
Rot. Bonds5

About 2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide

2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide (PubChem CID 175326898) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide
PubChem CID175326898
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cc(C(N)=O)c1CC1CC1
InChIInChI=1S/C12H13N3O4/c13-11(16)9-4-7(15(18)19)5-10(12(14)17)8(9)3-6-1-2-6/h4-6H,1-3H2,(H2,13,16)(H2,14,17)
InChIKeyQAOQJXXTWSRVRY-UHFFFAOYSA-N
XLogP0.75
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-carbamoyl-2-methyl-5-nitrobenzoic acid
CID 66586686
2-bromo-3-fluoro-5-nitrobenzamide
CID 130980263
2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carboxamide
CID 106825881
3-amino-2-methyl-5-nitrobenzamide
CID 19141
3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide
CID 175265315
1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679
2-aminooxy-5-nitrobenzamide
CID 79421918
5-nitro-2-piperidin-4-yloxybenzamide
CID 62342062
3,5-dinitrobenzamide;hydrochloride
CID 172864761
2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide
CID 90644828
2-cyclopentylsulfanyl-5-nitrobenzamide
CID 84594639
2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide
CID 87475786

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide?
The IUPAC name of 2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide (CID 175326898) is 2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide?
The canonical SMILES for 2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide is NC(=O)c1cc([N+](=O)[O-])cc(C(N)=O)c1CC1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide?
The InChIKey is QAOQJXXTWSRVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c13-11(16)9-4-7(15(18)19)5-10(12(14)17)8(9)3-6-1-2-6/h4-6H,1-3H2,(H2,13,16)(H2,14,17).
What are the key properties of 2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide?
2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide has a molecular weight of 263.25 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide is sourced from PubChem (CID 175326898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).