N-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide

C20H16N2O8 — CID 5263934

IUPACN-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide
SMILESCCCOc1ccc2cc(C(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)oc2c1
InChIInChI=1S/C20H16N2O8/c1-2-5-27-12-4-3-11-6-13(20(24)30-16(11)7-12)19(23)21-14-8-17-18(29-10-28-17)9-15(14)22(25)26/h3-4,6-9H,2,5,10H2,1H3,(H,21,23)
InChIKeyUPIIVBAGFRJQLN-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.47
Rot. Bonds6

About N-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide

N-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide (PubChem CID 5263934) has the molecular formula C20H16N2O8 and a molecular weight of 412.35 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide
PubChem CID5263934
Molecular FormulaC20H16N2O8
Molecular Weight412.35 g/mol
Exact Mass412.09
IUPAC NameN-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide
SMILESCCCOc1ccc2cc(C(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)oc2c1
InChIInChI=1S/C20H16N2O8/c1-2-5-27-12-4-3-11-6-13(20(24)30-16(11)7-12)19(23)21-14-8-17-18(29-10-28-17)9-15(14)22(25)26/h3-4,6-9H,2,5,10H2,1H3,(H,21,23)
InChIKeyUPIIVBAGFRJQLN-UHFFFAOYSA-N
XLogP3.47
TPSA130.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.47
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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Related Compounds

N-(2,4-dimethylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263540
N-(2,4-dimethoxyphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263537
N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
CID 5263306
N-(2-methoxy-5-methylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263313
N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263305
7-(diethylamino)-2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 2968471
N'-(2-oxo-7-propoxychromene-3-carbonyl)pyridine-4-carbohydrazide
CID 5263838
N-(2,5-dimethylphenyl)-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262710
2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 110493370
N-(2-chlorophenyl)-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262992
3-acetyl-7-butoxychromen-2-one
CID 166072598
N-(furan-2-ylmethyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263602

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide?
The IUPAC name of N-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide (CID 5263934) is N-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide.
What is the SMILES notation for N-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide?
The canonical SMILES for N-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide is CCCOc1ccc2cc(C(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)oc2c1.
What is the InChIKey of N-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide?
The InChIKey is UPIIVBAGFRJQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O8/c1-2-5-27-12-4-3-11-6-13(20(24)30-16(11)7-12)19(23)21-14-8-17-18(29-10-28-17)9-15(14)22(25)26/h3-4,6-9H,2,5,10H2,1H3,(H,21,23).
What are the key properties of N-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide?
N-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide has a molecular weight of 412.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-7-propoxychromene-3-carboxamide is sourced from PubChem (CID 5263934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).