(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid

C14H10ClN5O4 — CID 66743736

IUPAC(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Cl)ccc1-n1cnnn1)N1C(=O)CCC1=O
InChIInChI=1S/C14H10ClN5O4/c15-9-1-2-10(19-7-16-17-18-19)8(5-9)6-11(14(23)24)20-12(21)3-4-13(20)22/h1-2,5-7H,3-4H2,(H,23,24)/b11-6+
InChIKeyJJJNNCHRYFKILB-IZZDOVSWSA-N
MW347.72 g/mol
LogP0.89
Rot. Bonds4

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid (PubChem CID 66743736) has the molecular formula C14H10ClN5O4 and a molecular weight of 347.72 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid
PubChem CID66743736
Molecular FormulaC14H10ClN5O4
Molecular Weight347.72 g/mol
Exact Mass347.04
IUPAC Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Cl)ccc1-n1cnnn1)N1C(=O)CCC1=O
InChIInChI=1S/C14H10ClN5O4/c15-9-1-2-10(19-7-16-17-18-19)8(5-9)6-11(14(23)24)20-12(21)3-4-13(20)22/h1-2,5-7H,3-4H2,(H,23,24)/b11-6+
InChIKeyJJJNNCHRYFKILB-IZZDOVSWSA-N
XLogP0.89
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoate
CID 163619946
acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine
CID 68844112
(2R)-4-[5-chloro-2-(tetrazol-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 125118625
[5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone
CID 167784943
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide
CID 138492682
(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 118106508
1-[5-chloro-2-(tetrazol-1-yl)benzoyl]piperidine-4-carboxamide
CID 39896622
[4-chloro-2-(tetrazol-1-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 28935033
4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-cyclohexylpiperidin-2-yl]-2-oxoethyl]benzoic acid
CID 160756403
6-bromo-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid
CID 118106748
methyl 2-[[4-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetate
CID 42570048
4-chloro-N-phenyl-2-(tetrazol-1-yl)benzamide
CID 42571537

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid (CID 66743736) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid is O=C(O)/C(=C\c1cc(Cl)ccc1-n1cnnn1)N1C(=O)CCC1=O.
What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid?
The InChIKey is JJJNNCHRYFKILB-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H10ClN5O4/c15-9-1-2-10(19-7-16-17-18-19)8(5-9)6-11(14(23)24)20-12(21)3-4-13(20)22/h1-2,5-7H,3-4H2,(H,23,24)/b11-6+.
What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid?
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid has a molecular weight of 347.72 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 66743736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).