3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile

C13H15N3O3 — CID 54997366

IUPAC3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile
SMILESCOc1ccc(N(CCC#N)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-19-11-5-6-12(13(9-11)16(17)18)15(8-2-7-14)10-3-4-10/h5-6,9-10H,2-4,8H2,1H3
InChIKeyBTMSDXZBSYGDKJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.49
Rot. Bonds6

About 3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile

3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile (PubChem CID 54997366) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile.

Molecular Properties

Compound Name3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile
PubChem CID54997366
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile
SMILESCOc1ccc(N(CCC#N)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-19-11-5-6-12(13(9-11)16(17)18)15(8-2-7-14)10-3-4-10/h5-6,9-10H,2-4,8H2,1H3
InChIKeyBTMSDXZBSYGDKJ-UHFFFAOYSA-N
XLogP2.49
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

Acetamide, N-(4-methoxy-2-nitrophenyl)-
CID 67075
1-(4-methoxy-2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 2732117
Ethanol, 2-((4-methoxy-2-nitrophenyl)amino)-
CID 42394
HC Yellow No. 9
CID 21909544
N-(4-methoxy-2-nitrophenyl)-2-(1-piperidinyl)acetamide
CID 2977497
7-Methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
CID 10584858
1,2-Ethanediamine, N,N-diethyl-N'-(4,5-dimethoxy-2-nitrophenyl)-
CID 98870
1-[4-(4-Methoxy-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 2968184
6-methoxy-2,3-dihydro-1H-cyclopenta[b]quinoxaline 4,9-dioxide
CID 659648
1-(4-Methoxy-2-nitrophenyl)-4-pentanoylpiperazine
CID 2971841
2-[cyclohexyl(methyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4879335
6-Methoxy-2,3-dimethyl-4-oxidoquinoxalin-1-ium 1-oxide
CID 12395731

Frequently Asked Questions

What is the IUPAC name of 3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile?
The IUPAC name of 3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile (CID 54997366) is 3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile.
What is the SMILES notation for 3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile?
The canonical SMILES for 3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile is COc1ccc(N(CCC#N)C2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile?
The InChIKey is BTMSDXZBSYGDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-19-11-5-6-12(13(9-11)16(17)18)15(8-2-7-14)10-3-4-10/h5-6,9-10H,2-4,8H2,1H3.
What are the key properties of 3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile?
3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile has a molecular weight of 261.28 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile is sourced from PubChem (CID 54997366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).