(7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid

C14H13NO5 — CID 118954351

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid
SMILESC=CCN(Cc1cc(=O)oc2cc(O)ccc12)C(=O)O
InChIInChI=1S/C14H13NO5/c1-2-5-15(14(18)19)8-9-6-13(17)20-12-7-10(16)3-4-11(9)12/h2-4,6-7,16H,1,5,8H2,(H,18,19)
InChIKeyOBIINLBWZDBVOP-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.16
Rot. Bonds4

About (7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid

(7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid (PubChem CID 118954351) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid
PubChem CID118954351
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid
SMILESC=CCN(Cc1cc(=O)oc2cc(O)ccc12)C(=O)O
InChIInChI=1S/C14H13NO5/c1-2-5-15(14(18)19)8-9-6-13(17)20-12-7-10(16)3-4-11(9)12/h2-4,6-7,16H,1,5,8H2,(H,18,19)
InChIKeyOBIINLBWZDBVOP-UHFFFAOYSA-N
XLogP2.16
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one
CID 9297672
4-[[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one
CID 9299760
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 136513690
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid
CID 87246461
4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 115319311
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide
CID 35164721
4-[[bis(furan-2-ylmethyl)amino]methyl]-7-hydroxychromen-2-one
CID 8841578
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 154798950

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid (CID 118954351) is (7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid is C=CCN(Cc1cc(=O)oc2cc(O)ccc12)C(=O)O.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid?
The InChIKey is OBIINLBWZDBVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-2-5-15(14(18)19)8-9-6-13(17)20-12-7-10(16)3-4-11(9)12/h2-4,6-7,16H,1,5,8H2,(H,18,19).
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid?
(7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid has a molecular weight of 275.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl-prop-2-enylcarbamic acid is sourced from PubChem (CID 118954351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).