4-methyl-6-nitro-7-pentoxychromen-2-one

C15H17NO5 — CID 19194754

IUPAC4-methyl-6-nitro-7-pentoxychromen-2-one
SMILESCCCCCOc1cc2oc(=O)cc(C)c2cc1[N+](=O)[O-]
InChIInChI=1S/C15H17NO5/c1-3-4-5-6-20-14-9-13-11(8-12(14)16(18)19)10(2)7-15(17)21-13/h7-9H,3-6H2,1-2H3
InChIKeyMNUPMFFGFMLJQE-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.58
Rot. Bonds6

About 4-methyl-6-nitro-7-pentoxychromen-2-one

4-methyl-6-nitro-7-pentoxychromen-2-one (PubChem CID 19194754) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-methyl-6-nitro-7-pentoxychromen-2-one.

Molecular Properties

Compound Name4-methyl-6-nitro-7-pentoxychromen-2-one
PubChem CID19194754
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name4-methyl-6-nitro-7-pentoxychromen-2-one
SMILESCCCCCOc1cc2oc(=O)cc(C)c2cc1[N+](=O)[O-]
InChIInChI=1S/C15H17NO5/c1-3-4-5-6-20-14-9-13-11(8-12(14)16(18)19)10(2)7-15(17)21-13/h7-9H,3-6H2,1-2H3
InChIKeyMNUPMFFGFMLJQE-UHFFFAOYSA-N
XLogP3.58
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961
propan-2-yl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate
CID 19194763
6-decoxy-4-methylchromen-2-one
CID 3818631
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
6-butoxy-4-methylchromen-2-one
CID 91726871
1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
6-hydroxy-4-methyl-7-nitrochromen-2-one
CID 10987809
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde
CID 59121378
1-dodecoxy-2,4-dinitrobenzene
CID 101149819

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-nitro-7-pentoxychromen-2-one?
The IUPAC name of 4-methyl-6-nitro-7-pentoxychromen-2-one (CID 19194754) is 4-methyl-6-nitro-7-pentoxychromen-2-one.
What is the SMILES notation for 4-methyl-6-nitro-7-pentoxychromen-2-one?
The canonical SMILES for 4-methyl-6-nitro-7-pentoxychromen-2-one is CCCCCOc1cc2oc(=O)cc(C)c2cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-6-nitro-7-pentoxychromen-2-one?
The InChIKey is MNUPMFFGFMLJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-3-4-5-6-20-14-9-13-11(8-12(14)16(18)19)10(2)7-15(17)21-13/h7-9H,3-6H2,1-2H3.
What are the key properties of 4-methyl-6-nitro-7-pentoxychromen-2-one?
4-methyl-6-nitro-7-pentoxychromen-2-one has a molecular weight of 291.30 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-nitro-7-pentoxychromen-2-one is sourced from PubChem (CID 19194754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).