4-amino-7-butoxychromen-2-one

C13H15NO3 — CID 175494716

IUPAC4-amino-7-butoxychromen-2-one
SMILESCCCCOc1ccc2c(N)cc(=O)oc2c1
InChIInChI=1S/C13H15NO3/c1-2-3-6-16-9-4-5-10-11(14)8-13(15)17-12(10)7-9/h4-5,7-8H,2-3,6,14H2,1H3
InChIKeyRAITZZJUUVPMKX-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.55
Rot. Bonds4

About 4-amino-7-butoxychromen-2-one

4-amino-7-butoxychromen-2-one (PubChem CID 175494716) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-amino-7-butoxychromen-2-one.

Molecular Properties

Compound Name4-amino-7-butoxychromen-2-one
PubChem CID175494716
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-amino-7-butoxychromen-2-one
SMILESCCCCOc1ccc2c(N)cc(=O)oc2c1
InChIInChI=1S/C13H15NO3/c1-2-3-6-16-9-4-5-10-11(14)8-13(15)17-12(10)7-9/h4-5,7-8H,2-3,6,14H2,1H3
InChIKeyRAITZZJUUVPMKX-UHFFFAOYSA-N
XLogP2.55
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
CID 40545622
6-butoxy-4-methylchromen-2-one
CID 91726871
7-(3-bromopropoxy)-4-heptylchromen-2-one
CID 132520048
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
7-(3-but-1-en-2-yloxypropoxy)-4-propylchromen-2-one
CID 88940715
7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 102053272
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
2,3-dimethyl-7-pentoxychromen-4-one
CID 86159504
6-decoxy-4-methylchromen-2-one
CID 3818631
4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 118149901
4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one
CID 2183827

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-butoxychromen-2-one?
The IUPAC name of 4-amino-7-butoxychromen-2-one (CID 175494716) is 4-amino-7-butoxychromen-2-one.
What is the SMILES notation for 4-amino-7-butoxychromen-2-one?
The canonical SMILES for 4-amino-7-butoxychromen-2-one is CCCCOc1ccc2c(N)cc(=O)oc2c1.
What is the InChIKey of 4-amino-7-butoxychromen-2-one?
The InChIKey is RAITZZJUUVPMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-3-6-16-9-4-5-10-11(14)8-13(15)17-12(10)7-9/h4-5,7-8H,2-3,6,14H2,1H3.
What are the key properties of 4-amino-7-butoxychromen-2-one?
4-amino-7-butoxychromen-2-one has a molecular weight of 233.27 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-butoxychromen-2-one is sourced from PubChem (CID 175494716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).