4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile

C12H15N3O4 — CID 54979294

IUPAC4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile
SMILESCOCC(O)CN(C)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-14(7-10(16)8-19-2)11-4-3-9(6-13)5-12(11)15(17)18/h3-5,10,16H,7-8H2,1-2H3
InChIKeyAXGODEJMDLIDFC-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.91
Rot. Bonds6

About 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile

4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile (PubChem CID 54979294) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile
PubChem CID54979294
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile
SMILESCOCC(O)CN(C)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-14(7-10(16)8-19-2)11-4-3-9(6-13)5-12(11)15(17)18/h3-5,10,16H,7-8H2,1-2H3
InChIKeyAXGODEJMDLIDFC-UHFFFAOYSA-N
XLogP0.91
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
CID 78795191
4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
CID 16960028
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 60524049
2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123834
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
1-methoxy-3-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 80718215
4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile
CID 79119878
2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 103990016
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile (CID 54979294) is 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile is COCC(O)CN(C)c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile?
The InChIKey is AXGODEJMDLIDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-14(7-10(16)8-19-2)11-4-3-9(6-13)5-12(11)15(17)18/h3-5,10,16H,7-8H2,1-2H3.
What are the key properties of 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile?
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile has a molecular weight of 265.27 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 54979294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).