5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid

C16H19NO4 — CID 167731828

IUPAC5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
SMILESC=CCOC(=O)NC1(C(=O)O)CCCCc2ccccc21
InChIInChI=1S/C16H19NO4/c1-2-11-21-15(20)17-16(14(18)19)10-6-5-8-12-7-3-4-9-13(12)16/h2-4,7,9H,1,5-6,8,10-11H2,(H,17,20)(H,18,19)
InChIKeyYLFFGDASOGADSP-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.61
Rot. Bonds4

About 5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid

5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid (PubChem CID 167731828) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid.

Molecular Properties

Compound Name5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
PubChem CID167731828
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
SMILESC=CCOC(=O)NC1(C(=O)O)CCCCc2ccccc21
InChIInChI=1S/C16H19NO4/c1-2-11-21-15(20)17-16(14(18)19)10-6-5-8-12-7-3-4-9-13(12)16/h2-4,7,9H,1,5-6,8,10-11H2,(H,17,20)(H,18,19)
InChIKeyYLFFGDASOGADSP-UHFFFAOYSA-N
XLogP2.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydroindene-1-carboxylic acid
CID 1268153
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 2733195
benzyl N-(1-carbamoyl-2,3-dihydroinden-1-yl)carbamate
CID 67850234
5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 61001699
5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 115590590
ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate
CID 61002653
1-[2-(diethylamino)ethylamino]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 60993938
(5-amino-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl)methanol
CID 61055624
1-anilino-2,3-dihydroindene-1-carboxylic acid
CID 12740130
4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid
CID 107149890
1-propan-2-yloxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 114991852
tert-butyl N-(1-carbamoyl-2,3-dihydroinden-1-yl)carbamate
CID 91387270

Frequently Asked Questions

What is the IUPAC name of 5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The IUPAC name of 5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid (CID 167731828) is 5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid.
What is the SMILES notation for 5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The canonical SMILES for 5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid is C=CCOC(=O)NC1(C(=O)O)CCCCc2ccccc21.
What is the InChIKey of 5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The InChIKey is YLFFGDASOGADSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-11-21-15(20)17-16(14(18)19)10-6-5-8-12-7-3-4-9-13(12)16/h2-4,7,9H,1,5-6,8,10-11H2,(H,17,20)(H,18,19).
What are the key properties of 5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid is sourced from PubChem (CID 167731828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).