2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol

C12H18N2O5 — CID 83012774

IUPAC2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
SMILESCC(C)Oc1cc(NC(CO)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5/c1-8(2)19-12-5-9(13-10(6-15)7-16)3-4-11(12)14(17)18/h3-5,8,10,13,15-16H,6-7H2,1-2H3
InChIKeyWLVHCQMQRFOUJD-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.15
Rot. Bonds7

About 2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol

2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol (PubChem CID 83012774) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol.

Molecular Properties

Compound Name2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
PubChem CID83012774
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
SMILESCC(C)Oc1cc(NC(CO)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5/c1-8(2)19-12-5-9(13-10(6-15)7-16)3-4-11(12)14(17)18/h3-5,8,10,13,15-16H,6-7H2,1-2H3
InChIKeyWLVHCQMQRFOUJD-UHFFFAOYSA-N
XLogP1.15
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.15
H-Bond Donors ≤ 53
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

methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate
CID 83003318
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003071
4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline
CID 106546212
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003069
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid
CID 83005729
2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
CID 83013404
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol?
The IUPAC name of 2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol (CID 83012774) is 2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol.
What is the SMILES notation for 2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol?
The canonical SMILES for 2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol is CC(C)Oc1cc(NC(CO)CO)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol?
The InChIKey is WLVHCQMQRFOUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-8(2)19-12-5-9(13-10(6-15)7-16)3-4-11(12)14(17)18/h3-5,8,10,13,15-16H,6-7H2,1-2H3.
What are the key properties of 2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol?
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol has a molecular weight of 270.28 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol is sourced from PubChem (CID 83012774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).