1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol

C17H16N2O5 — CID 88896986

IUPAC1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol
SMILESC#CCC(O)C(c1ccc(N(O)O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O5/c1-2-3-16(20)17(12-4-8-14(9-5-12)18(21)22)13-6-10-15(11-7-13)19(23)24/h1,4-11,16-17,20-22H,3H2
InChIKeyWWERCXKJYYKXEB-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.70
Rot. Bonds6

About 1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol

1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol (PubChem CID 88896986) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol.

Molecular Properties

Compound Name1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol
PubChem CID88896986
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol
SMILESC#CCC(O)C(c1ccc(N(O)O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O5/c1-2-3-16(20)17(12-4-8-14(9-5-12)18(21)22)13-6-10-15(11-7-13)19(23)24/h1,4-11,16-17,20-22H,3H2
InChIKeyWWERCXKJYYKXEB-UHFFFAOYSA-N
XLogP2.70
TPSA107.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.70
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
bis(4-nitrophenyl)methanol
CID 12768612
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol
CID 151398704
1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol
CID 58481966
1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol
CID 143919567
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
(1R)-1-(4-nitrophenyl)prop-2-yn-1-amine
CID 97036638
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
[nitrooxy-(4-nitrophenyl)methyl] nitrate
CID 15731305
trihydroxy-(4-nitrophenoxy)phosphanium
CID 70832943

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol?
The IUPAC name of 1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol (CID 88896986) is 1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol.
What is the SMILES notation for 1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol?
The canonical SMILES for 1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol is C#CCC(O)C(c1ccc(N(O)O)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol?
The InChIKey is WWERCXKJYYKXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-2-3-16(20)17(12-4-8-14(9-5-12)18(21)22)13-6-10-15(11-7-13)19(23)24/h1,4-11,16-17,20-22H,3H2.
What are the key properties of 1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol?
1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol has a molecular weight of 328.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol is sourced from PubChem (CID 88896986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).