3-amino-7-butoxyisochromen-1-one

C13H15NO3 — CID 70216125

IUPAC3-amino-7-butoxyisochromen-1-one
SMILESCCCCOc1ccc2cc(N)oc(=O)c2c1
InChIInChI=1S/C13H15NO3/c1-2-3-6-16-10-5-4-9-7-12(14)17-13(15)11(9)8-10/h4-5,7-8H,2-3,6,14H2,1H3
InChIKeyDDNSAKKHIVVJMQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.55
Rot. Bonds4

About 3-amino-7-butoxyisochromen-1-one

3-amino-7-butoxyisochromen-1-one (PubChem CID 70216125) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-amino-7-butoxyisochromen-1-one.

Molecular Properties

Compound Name3-amino-7-butoxyisochromen-1-one
PubChem CID70216125
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-amino-7-butoxyisochromen-1-one
SMILESCCCCOc1ccc2cc(N)oc(=O)c2c1
InChIInChI=1S/C13H15NO3/c1-2-3-6-16-10-5-4-9-7-12(14)17-13(15)11(9)8-10/h4-5,7-8H,2-3,6,14H2,1H3
InChIKeyDDNSAKKHIVVJMQ-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'}

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Related Compounds

7-butoxy-3-(4-heptylphenyl)isochromen-1-one
CID 134190942
3-but-3-enyl-7-pentoxyisochromen-1-one
CID 134190663
3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one
CID 134190924
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
4-amino-7-butoxychromen-2-one
CID 175494716
7-ethoxy-1-oxoisochromene-3-carboxylic acid
CID 165441144
6-butoxy-4-methylchromen-2-one
CID 91726871
3-acetyl-7-butoxychromen-2-one
CID 166072598
3,6,9,10-tetrabutoxyphenanthrene
CID 58825721
2-butoxy-7-fluorophenanthrene
CID 18377931
2-butoxy-6-methylnaphthalene
CID 58718847
6-decoxy-4-methylchromen-2-one
CID 3818631

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-butoxyisochromen-1-one?
The IUPAC name of 3-amino-7-butoxyisochromen-1-one (CID 70216125) is 3-amino-7-butoxyisochromen-1-one.
What is the SMILES notation for 3-amino-7-butoxyisochromen-1-one?
The canonical SMILES for 3-amino-7-butoxyisochromen-1-one is CCCCOc1ccc2cc(N)oc(=O)c2c1.
What is the InChIKey of 3-amino-7-butoxyisochromen-1-one?
The InChIKey is DDNSAKKHIVVJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-3-6-16-10-5-4-9-7-12(14)17-13(15)11(9)8-10/h4-5,7-8H,2-3,6,14H2,1H3.
What are the key properties of 3-amino-7-butoxyisochromen-1-one?
3-amino-7-butoxyisochromen-1-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 3-amino-7-butoxyisochromen-1-one is sourced from PubChem (CID 70216125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).