5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid

C14H17NO3 — CID 55232010

IUPAC5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
SMILESCN(C=O)C1(C(=O)O)CCCCc2ccccc21
InChIInChI=1S/C14H17NO3/c1-15(10-16)14(13(17)18)9-5-4-7-11-6-2-3-8-12(11)14/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,17,18)
InChIKeyRBBHOBBMFACMQF-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.78
Rot. Bonds3

About 5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid

5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid (PubChem CID 55232010) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid.

Molecular Properties

Compound Name5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
PubChem CID55232010
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
SMILESCN(C=O)C1(C(=O)O)CCCCc2ccccc21
InChIInChI=1S/C14H17NO3/c1-15(10-16)14(13(17)18)9-5-4-7-11-6-2-3-8-12(11)14/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,17,18)
InChIKeyRBBHOBBMFACMQF-UHFFFAOYSA-N
XLogP1.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The IUPAC name of 5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid (CID 55232010) is 5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid.
What is the SMILES notation for 5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The canonical SMILES for 5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid is CN(C=O)C1(C(=O)O)CCCCc2ccccc21.
What is the InChIKey of 5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The InChIKey is RBBHOBBMFACMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15(10-16)14(13(17)18)9-5-4-7-11-6-2-3-8-12(11)14/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,17,18).
What are the key properties of 5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[formyl(methyl)amino]-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid is sourced from PubChem (CID 55232010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).