2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid

C16H13NO6 — CID 134503208

IUPAC2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
SMILESCC1OC(CC(=O)O)CC2=C1C(=O)c1c(N=O)cccc1C2=O
InChIInChI=1S/C16H13NO6/c1-7-13-10(5-8(23-7)6-12(18)19)15(20)9-3-2-4-11(17-22)14(9)16(13)21/h2-4,7-8H,5-6H2,1H3,(H,18,19)
InChIKeyXXSKHHYSXJEWEP-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.41
Rot. Bonds3

About 2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid

2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid (PubChem CID 134503208) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
PubChem CID134503208
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
SMILESCC1OC(CC(=O)O)CC2=C1C(=O)c1c(N=O)cccc1C2=O
InChIInChI=1S/C16H13NO6/c1-7-13-10(5-8(23-7)6-12(18)19)15(20)9-3-2-4-11(17-22)14(9)16(13)21/h2-4,7-8H,5-6H2,1H3,(H,18,19)
InChIKeyXXSKHHYSXJEWEP-UHFFFAOYSA-N
XLogP2.41
TPSA110.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide
CID 12803370
2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 3084051
2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 42624507
2-[(1R,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 42624573
methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 14059023
methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10088004
methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 100978986
2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
CID 163056299
2-[(1R,3R)-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 163056300
2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid
CID 137071581
2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 162876306
methyl 2-[(6R,8R)-6-methyl-5,10-dioxo-4-phenylmethoxy-8,9-dihydro-6H-pyrano[3,4-g]quinolin-8-yl]acetate
CID 10835231

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid?
The IUPAC name of 2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid (CID 134503208) is 2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid is CC1OC(CC(=O)O)CC2=C1C(=O)c1c(N=O)cccc1C2=O.
What is the InChIKey of 2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid?
The InChIKey is XXSKHHYSXJEWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6/c1-7-13-10(5-8(23-7)6-12(18)19)15(20)9-3-2-4-11(17-22)14(9)16(13)21/h2-4,7-8H,5-6H2,1H3,(H,18,19).
What are the key properties of 2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid?
2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid has a molecular weight of 315.28 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid is sourced from PubChem (CID 134503208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).