benzyl 3-amino-4-hydrazinylbenzoate

C14H15N3O2 — CID 67596357

IUPACbenzyl 3-amino-4-hydrazinylbenzoate
SMILESNNc1ccc(C(=O)OCc2ccccc2)cc1N
InChIInChI=1S/C14H15N3O2/c15-12-8-11(6-7-13(12)17-16)14(18)19-9-10-4-2-1-3-5-10/h1-8,17H,9,15-16H2
InChIKeyDSDQPNSPRHASOJ-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.91
Rot. Bonds4

About benzyl 3-amino-4-hydrazinylbenzoate

benzyl 3-amino-4-hydrazinylbenzoate (PubChem CID 67596357) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is benzyl 3-amino-4-hydrazinylbenzoate.

Molecular Properties

Compound Namebenzyl 3-amino-4-hydrazinylbenzoate
PubChem CID67596357
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namebenzyl 3-amino-4-hydrazinylbenzoate
SMILESNNc1ccc(C(=O)OCc2ccccc2)cc1N
InChIInChI=1S/C14H15N3O2/c15-12-8-11(6-7-13(12)17-16)14(18)19-9-10-4-2-1-3-5-10/h1-8,17H,9,15-16H2
InChIKeyDSDQPNSPRHASOJ-UHFFFAOYSA-N
XLogP1.91
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-4-phenylmethoxycarbonylphenyl)acetic acid
CID 140983421
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
benzyl benzoate
CID 2345
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-aminobenzoate;methanol
CID 142867139
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
CID 16578140
benzyl 3-chloro-4-hydroxybenzoate
CID 54290465

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-4-hydrazinylbenzoate?
The IUPAC name of benzyl 3-amino-4-hydrazinylbenzoate (CID 67596357) is benzyl 3-amino-4-hydrazinylbenzoate.
What is the SMILES notation for benzyl 3-amino-4-hydrazinylbenzoate?
The canonical SMILES for benzyl 3-amino-4-hydrazinylbenzoate is NNc1ccc(C(=O)OCc2ccccc2)cc1N.
What is the InChIKey of benzyl 3-amino-4-hydrazinylbenzoate?
The InChIKey is DSDQPNSPRHASOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-12-8-11(6-7-13(12)17-16)14(18)19-9-10-4-2-1-3-5-10/h1-8,17H,9,15-16H2.
What are the key properties of benzyl 3-amino-4-hydrazinylbenzoate?
benzyl 3-amino-4-hydrazinylbenzoate has a molecular weight of 257.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-4-hydrazinylbenzoate is sourced from PubChem (CID 67596357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).