(2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid

C8H6ClN3O4 — CID 20788456

IUPAC(2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid
SMILESO=C(O)/C=N/Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClN3O4/c9-5-1-2-7(12(15)16)6(3-5)11-10-4-8(13)14/h1-4,11H,(H,13,14)/b10-4+
InChIKeyJMWHNEZTLWFZSG-ONNFQVAWSA-N
MW243.61 g/mol
LogP1.73
Rot. Bonds4

About (2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid

(2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid (PubChem CID 20788456) has the molecular formula C8H6ClN3O4 and a molecular weight of 243.61 g/mol. Its IUPAC name is (2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid
PubChem CID20788456
Molecular FormulaC8H6ClN3O4
Molecular Weight243.61 g/mol
Exact Mass243.00
IUPAC Name(2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid
SMILESO=C(O)/C=N/Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClN3O4/c9-5-1-2-7(12(15)16)6(3-5)11-10-4-8(13)14/h1-4,11H,(H,13,14)/b10-4+
InChIKeyJMWHNEZTLWFZSG-ONNFQVAWSA-N
XLogP1.73
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.61
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-nitro-N-[(E)-pyridin-4-ylmethylideneamino]aniline
CID 5333447
N-[4-(5-chloro-2-nitroanilino)phenyl]acetamide
CID 71236809
N-bromo-5-chloro-2-nitroaniline
CID 150892624
5-chloro-N-ethenyl-2-nitroaniline
CID 174515367
4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine
CID 21327747
4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
CID 115469376
(5-chloro-2-nitrophenyl)sulfamic acid
CID 11842973
3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid
CID 114897912
(2E)-2-[(4-nitrophenyl)hydrazinylidene]acetic acid
CID 11816613
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid
CID 115469389

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid?
The IUPAC name of (2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid (CID 20788456) is (2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid.
What is the SMILES notation for (2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid?
The canonical SMILES for (2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid is O=C(O)/C=N/Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid?
The InChIKey is JMWHNEZTLWFZSG-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H6ClN3O4/c9-5-1-2-7(12(15)16)6(3-5)11-10-4-8(13)14/h1-4,11H,(H,13,14)/b10-4+.
What are the key properties of (2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid?
(2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid has a molecular weight of 243.61 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid is sourced from PubChem (CID 20788456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).