(Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid

C9H13NO2 — CID 146352416

IUPAC(Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid
SMILESC/C=C\C(=C/N=C/CC)C(=O)O
InChIInChI=1S/C9H13NO2/c1-3-5-8(9(11)12)7-10-6-4-2/h3,5-7H,4H2,1-2H3,(H,11,12)/b5-3-,8-7+,10-6+
InChIKeyMZGMQHLRJMHITP-FKCPIHRSSA-N
MW167.21 g/mol
LogP2.01
Rot. Bonds4

About (Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid

(Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid (PubChem CID 146352416) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid.

Molecular Properties

Compound Name(Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid
PubChem CID146352416
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid
SMILESC/C=C\C(=C/N=C/CC)C(=O)O
InChIInChI=1S/C9H13NO2/c1-3-5-8(9(11)12)7-10-6-4-2/h3,5-7H,4H2,1-2H3,(H,11,12)/b5-3-,8-7+,10-6+
InChIKeyMZGMQHLRJMHITP-FKCPIHRSSA-N
XLogP2.01
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid?
The IUPAC name of (Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid (CID 146352416) is (Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid.
What is the SMILES notation for (Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid?
The canonical SMILES for (Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid is C/C=C\C(=C/N=C/CC)C(=O)O.
What is the InChIKey of (Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid?
The InChIKey is MZGMQHLRJMHITP-FKCPIHRSSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-5-8(9(11)12)7-10-6-4-2/h3,5-7H,4H2,1-2H3,(H,11,12)/b5-3-,8-7+,10-6+.
What are the key properties of (Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid?
(Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid has a molecular weight of 167.21 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid is sourced from PubChem (CID 146352416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).