4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid

C17H17N5O4 — CID 142223660

IUPAC4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid
SMILES[H]/N=N/C(=N\N)c1ccc(C2OC2Nc2ccc(C(=O)O)cc2OC)cc1
InChIInChI=1S/C17H17N5O4/c1-25-13-8-11(17(23)24)6-7-12(13)20-16-14(26-16)9-2-4-10(5-3-9)15(21-18)22-19/h2-8,14,16,18,20H,19H2,1H3,(H,23,24)/b21-18+,22-15-
InChIKeyPJXUONODPMDLRT-XQJKZNAJSA-N
MW355.35 g/mol
LogP2.55
Rot. Bonds6

About 4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid

4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid (PubChem CID 142223660) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid
PubChem CID142223660
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid
SMILES[H]/N=N/C(=N\N)c1ccc(C2OC2Nc2ccc(C(=O)O)cc2OC)cc1
InChIInChI=1S/C17H17N5O4/c1-25-13-8-11(17(23)24)6-7-12(13)20-16-14(26-16)9-2-4-10(5-3-9)15(21-18)22-19/h2-8,14,16,18,20H,19H2,1H3,(H,23,24)/b21-18+,22-15-
InChIKeyPJXUONODPMDLRT-XQJKZNAJSA-N
XLogP2.55
TPSA145.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid (CID 142223660) is 4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid is [H]/N=N/C(=N\N)c1ccc(C2OC2Nc2ccc(C(=O)O)cc2OC)cc1.
What is the InChIKey of 4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid?
The InChIKey is PJXUONODPMDLRT-XQJKZNAJSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-25-13-8-11(17(23)24)6-7-12(13)20-16-14(26-16)9-2-4-10(5-3-9)15(21-18)22-19/h2-8,14,16,18,20H,19H2,1H3,(H,23,24)/b21-18+,22-15-.
What are the key properties of 4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid?
4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid has a molecular weight of 355.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[(Z)-N-iminocarbamohydrazonoyl]phenyl]oxiran-2-yl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 142223660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).