2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H17NO4 — CID 159389661

IUPAC2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1NCC1CC1
InChIInChI=1S/C13H17NO4/c1-13(12(17)18)6-2-3-9(11(15)16)10(13)14-7-8-4-5-8/h2-3,6,8,10,14H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyDBJANROIXINECU-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.03
Rot. Bonds5

About 2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 159389661) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID159389661
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1NCC1CC1
InChIInChI=1S/C13H17NO4/c1-13(12(17)18)6-2-3-9(11(15)16)10(13)14-7-8-4-5-8/h2-3,6,8,10,14H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyDBJANROIXINECU-UHFFFAOYSA-N
XLogP1.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 159389661) is 2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1NCC1CC1.
What is the InChIKey of 2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is DBJANROIXINECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(12(17)18)6-2-3-9(11(15)16)10(13)14-7-8-4-5-8/h2-3,6,8,10,14H,4-5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 159389661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).