4-butoxy-2-isocyanatooxybenzoic acid

C12H13NO5 — CID 174444181

IUPAC4-butoxy-2-isocyanatooxybenzoic acid
SMILESCCCCOc1ccc(C(=O)O)c(ON=C=O)c1
InChIInChI=1S/C12H13NO5/c1-2-3-6-17-9-4-5-10(12(15)16)11(7-9)18-13-8-14/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyDKKCIFQSRMENJU-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.19
Rot. Bonds7

About 4-butoxy-2-isocyanatooxybenzoic acid

4-butoxy-2-isocyanatooxybenzoic acid (PubChem CID 174444181) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-butoxy-2-isocyanatooxybenzoic acid.

Molecular Properties

Compound Name4-butoxy-2-isocyanatooxybenzoic acid
PubChem CID174444181
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name4-butoxy-2-isocyanatooxybenzoic acid
SMILESCCCCOc1ccc(C(=O)O)c(ON=C=O)c1
InChIInChI=1S/C12H13NO5/c1-2-3-6-17-9-4-5-10(12(15)16)11(7-9)18-13-8-14/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyDKKCIFQSRMENJU-UHFFFAOYSA-N
XLogP2.19
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-butoxy-2-isocyanatooxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-decoxy-2-isocyanatooxybenzoic acid
CID 174445974
2-isocyanatooxy-4-octoxybenzoic acid
CID 87509344
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid
CID 114525459
2-but-3-enoxy-4-octoxybenzoic acid
CID 19426217
2-pentoxyterephthalic acid
CID 86182031
2-butoxy-4-hydroxybenzoic acid
CID 70316659
2,5-didodecoxybenzoic acid
CID 168826367
2-octadecoxyterephthalic acid
CID 142668937
2-butoxy-4-ethylbenzoic acid
CID 174580616
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
5-hexoxy-2-hydroxybenzoic acid
CID 19036724

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-isocyanatooxybenzoic acid?
The IUPAC name of 4-butoxy-2-isocyanatooxybenzoic acid (CID 174444181) is 4-butoxy-2-isocyanatooxybenzoic acid.
What is the SMILES notation for 4-butoxy-2-isocyanatooxybenzoic acid?
The canonical SMILES for 4-butoxy-2-isocyanatooxybenzoic acid is CCCCOc1ccc(C(=O)O)c(ON=C=O)c1.
What is the InChIKey of 4-butoxy-2-isocyanatooxybenzoic acid?
The InChIKey is DKKCIFQSRMENJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-3-6-17-9-4-5-10(12(15)16)11(7-9)18-13-8-14/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-butoxy-2-isocyanatooxybenzoic acid?
4-butoxy-2-isocyanatooxybenzoic acid has a molecular weight of 251.24 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-isocyanatooxybenzoic acid is sourced from PubChem (CID 174444181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).