3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile

C13H17N3O3 — CID 54996699

IUPAC3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile
SMILESCOc1ccc(N(CCC#N)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-10(2)15(8-4-7-14)12-6-5-11(19-3)9-13(12)16(17)18/h5-6,9-10H,4,8H2,1-3H3
InChIKeyZTVPHQYZYJCZGU-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.73
Rot. Bonds6

About 3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile

3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile (PubChem CID 54996699) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile.

Molecular Properties

Compound Name3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile
PubChem CID54996699
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile
SMILESCOc1ccc(N(CCC#N)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-10(2)15(8-4-7-14)12-6-5-11(19-3)9-13(12)16(17)18/h5-6,9-10H,4,8H2,1-3H3
InChIKeyZTVPHQYZYJCZGU-UHFFFAOYSA-N
XLogP2.73
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.73
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

3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile
CID 54997366
3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile
CID 107260073
N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 63297229
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 82959767
N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 87018691
3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
CID 81132260
3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile
CID 104529614
3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile
CID 106503701
(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 82951161
(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
CID 7681030
3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 54941341

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile?
The IUPAC name of 3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile (CID 54996699) is 3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile.
What is the SMILES notation for 3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile?
The canonical SMILES for 3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile is COc1ccc(N(CCC#N)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile?
The InChIKey is ZTVPHQYZYJCZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10(2)15(8-4-7-14)12-6-5-11(19-3)9-13(12)16(17)18/h5-6,9-10H,4,8H2,1-3H3.
What are the key properties of 3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile?
3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile has a molecular weight of 263.30 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile is sourced from PubChem (CID 54996699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).