[4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate

C19H19NO7 — CID 90376510

IUPAC[4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate
SMILESCC(C)(CCCO[N+](=O)[O-])c1cc(O)c2c(c1)oc(=O)c1ccc(O)cc12
InChIInChI=1S/C19H19NO7/c1-19(2,6-3-7-26-20(24)25)11-8-15(22)17-14-10-12(21)4-5-13(14)18(23)27-16(17)9-11/h4-5,8-10,21-22H,3,6-7H2,1-2H3
InChIKeyKAPKLJMMFQRJTK-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.62
Rot. Bonds6

About [4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate

[4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate (PubChem CID 90376510) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is [4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate.

Molecular Properties

Compound Name[4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate
PubChem CID90376510
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name[4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate
SMILESCC(C)(CCCO[N+](=O)[O-])c1cc(O)c2c(c1)oc(=O)c1ccc(O)cc12
InChIInChI=1S/C19H19NO7/c1-19(2,6-3-7-26-20(24)25)11-8-15(22)17-14-10-12(21)4-5-13(14)18(23)27-16(17)9-11/h4-5,8-10,21-22H,3,6-7H2,1-2H3
InChIKeyKAPKLJMMFQRJTK-UHFFFAOYSA-N
XLogP3.62
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one
CID 10047564
(E)-4-[9-methoxy-3-[2-methyl-1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]-6-oxobenzo[c]chromen-1-yl]oxy-4-oxobut-2-enoic acid
CID 90376016
[7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate
CID 144692649
5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one
CID 163410444
[5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate
CID 118620599
7-hydroxy-3,4-dinitrochromen-2-one
CID 87998789
2-(1,1-difluoroethyl)-3,8-dihydroxybenzo[c]chromen-6-one
CID 167659891
[5-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-methylhexyl] nitrate
CID 118620350
[5-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene
CID 144692658
[7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate
CID 118620547
7,9-dihydroxy-3-methylbenzo[c]chromen-6-one
CID 167630896
(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate
CID 46887221

Frequently Asked Questions

What is the IUPAC name of [4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate?
The IUPAC name of [4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate (CID 90376510) is [4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate.
What is the SMILES notation for [4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate?
The canonical SMILES for [4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate is CC(C)(CCCO[N+](=O)[O-])c1cc(O)c2c(c1)oc(=O)c1ccc(O)cc12.
What is the InChIKey of [4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate?
The InChIKey is KAPKLJMMFQRJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7/c1-19(2,6-3-7-26-20(24)25)11-8-15(22)17-14-10-12(21)4-5-13(14)18(23)27-16(17)9-11/h4-5,8-10,21-22H,3,6-7H2,1-2H3.
What are the key properties of [4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate?
[4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate has a molecular weight of 373.36 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,9-dihydroxy-6-oxobenzo[c]chromen-3-yl)-4-methylpentyl] nitrate is sourced from PubChem (CID 90376510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).