(E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid

C12H13N3O3 — CID 62698184

IUPAC(E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)NC2CC2)n1
InChIInChI=1S/C12H13N3O3/c16-11(17)7-6-8-2-1-3-10(13-8)15-12(18)14-9-4-5-9/h1-3,6-7,9H,4-5H2,(H,16,17)(H2,13,14,15,18)/b7-6+
InChIKeyNCINFVSPXQQPDU-VOTSOKGWSA-N
MW247.25 g/mol
LogP1.46
Rot. Bonds4

About (E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid (PubChem CID 62698184) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid
PubChem CID62698184
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)NC2CC2)n1
InChIInChI=1S/C12H13N3O3/c16-11(17)7-6-8-2-1-3-10(13-8)15-12(18)14-9-4-5-9/h1-3,6-7,9H,4-5H2,(H,16,17)(H2,13,14,15,18)/b7-6+
InChIKeyNCINFVSPXQQPDU-VOTSOKGWSA-N
XLogP1.46
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid (CID 62698184) is (E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=O)NC2CC2)n1.
What is the InChIKey of (E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is NCINFVSPXQQPDU-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-11(17)7-6-8-2-1-3-10(13-8)15-12(18)14-9-4-5-9/h1-3,6-7,9H,4-5H2,(H,16,17)(H2,13,14,15,18)/b7-6+.
What are the key properties of (E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 62698184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).