3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile

C14H17N3O4 — CID 133348419

IUPAC3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile
SMILESCC(COC1CCOC1)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-10(8-21-12-4-5-20-9-12)16-13-3-2-11(7-15)6-14(13)17(18)19/h2-3,6,10,12,16H,4-5,8-9H2,1H3
InChIKeyXBZMVPNBLVSKIG-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.07
Rot. Bonds6

About 3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile

3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile (PubChem CID 133348419) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile
PubChem CID133348419
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile
SMILESCC(COC1CCOC1)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-10(8-21-12-4-5-20-9-12)16-13-3-2-11(7-15)6-14(13)17(18)19/h2-3,6,10,12,16H,4-5,8-9H2,1H3
InChIKeyXBZMVPNBLVSKIG-UHFFFAOYSA-N
XLogP2.07
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.07
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

8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine
CID 133348413
4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
CID 133273699
3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413535
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
CID 133273717
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
(2S)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795882
(2R)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795883
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770
4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
CID 63540842
2-(4-cyano-2-nitroanilino)butyl acetate
CID 18509733

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile?
The IUPAC name of 3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile (CID 133348419) is 3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile.
What is the SMILES notation for 3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile?
The canonical SMILES for 3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile is CC(COC1CCOC1)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile?
The InChIKey is XBZMVPNBLVSKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-10(8-21-12-4-5-20-9-12)16-13-3-2-11(7-15)6-14(13)17(18)19/h2-3,6,10,12,16H,4-5,8-9H2,1H3.
What are the key properties of 3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile?
3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile has a molecular weight of 291.31 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile is sourced from PubChem (CID 133348419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).