6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one

C17H11N5O5 — CID 162352501

IUPAC6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one
SMILESCOc1cccc(-c2cc([N+](=O)[O-])c3oc(=O)c(-c4nn[nH]n4)cc3c2)c1
InChIInChI=1S/C17H11N5O5/c1-26-12-4-2-3-9(6-12)10-5-11-7-13(16-18-20-21-19-16)17(23)27-15(11)14(8-10)22(24)25/h2-8H,1H3,(H,18,19,20,21)
InChIKeyHRCNPELXRUPINL-UHFFFAOYSA-N
MW365.31 g/mol
LogP2.56
Rot. Bonds4

About 6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one

6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one (PubChem CID 162352501) has the molecular formula C17H11N5O5 and a molecular weight of 365.31 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one
PubChem CID162352501
Molecular FormulaC17H11N5O5
Molecular Weight365.31 g/mol
Exact Mass365.08
IUPAC Name6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one
SMILESCOc1cccc(-c2cc([N+](=O)[O-])c3oc(=O)c(-c4nn[nH]n4)cc3c2)c1
InChIInChI=1S/C17H11N5O5/c1-26-12-4-2-3-9(6-12)10-5-11-7-13(16-18-20-21-19-16)17(23)27-15(11)14(8-10)22(24)25/h2-8H,1H3,(H,18,19,20,21)
InChIKeyHRCNPELXRUPINL-UHFFFAOYSA-N
XLogP2.56
TPSA137.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one?
The IUPAC name of 6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one (CID 162352501) is 6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one.
What is the SMILES notation for 6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one?
The canonical SMILES for 6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one is COc1cccc(-c2cc([N+](=O)[O-])c3oc(=O)c(-c4nn[nH]n4)cc3c2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one?
The InChIKey is HRCNPELXRUPINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O5/c1-26-12-4-2-3-9(6-12)10-5-11-7-13(16-18-20-21-19-16)17(23)27-15(11)14(8-10)22(24)25/h2-8H,1H3,(H,18,19,20,21).
What are the key properties of 6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one?
6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one has a molecular weight of 365.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-8-nitro-3-(2H-tetrazol-5-yl)chromen-2-one is sourced from PubChem (CID 162352501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).