2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol

C9H14N2O4 — CID 129049350

IUPAC2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol
SMILESNC(CO)C(O)C1=CC=C([N+](=O)[O-])CC1
InChIInChI=1S/C9H14N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1,3,8-9,12-13H,2,4-5,10H2
InChIKeyIILORQZFXKFSCU-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.45
Rot. Bonds4

About 2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol

2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol (PubChem CID 129049350) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol.

Molecular Properties

Compound Name2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol
PubChem CID129049350
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol
SMILESNC(CO)C(O)C1=CC=C([N+](=O)[O-])CC1
InChIInChI=1S/C9H14N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1,3,8-9,12-13H,2,4-5,10H2
InChIKeyIILORQZFXKFSCU-UHFFFAOYSA-N
XLogP-0.45
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 144623762
ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate
CID 143037585
(1R,2S)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol
CID 12936087
1-(2-amino-5-nitrophenyl)ethane-1,2-diol
CID 11321550
1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
CID 171872682
3-nitrocyclopent-2-en-1-one
CID 12657513
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid
CID 138397343
(2R)-2-amino-2-(6-nitro-3-pyridinyl)ethanol
CID 130703554
(2R)-2-amino-2-(5-amino-2-nitrophenyl)ethanol
CID 130648335
3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol
CID 104842206

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol?
The IUPAC name of 2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol (CID 129049350) is 2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol.
What is the SMILES notation for 2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol?
The canonical SMILES for 2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol is NC(CO)C(O)C1=CC=C([N+](=O)[O-])CC1.
What is the InChIKey of 2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol?
The InChIKey is IILORQZFXKFSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1,3,8-9,12-13H,2,4-5,10H2.
What are the key properties of 2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol?
2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol has a molecular weight of 214.22 g/mol, XLogP of -0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-nitrocyclohexa-1,3-dien-1-yl)propane-1,3-diol is sourced from PubChem (CID 129049350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).