(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid

C14H10ClNO6 — CID 7068178

IUPAC(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid
SMILESO=C(O)C[C@H](/N=C1/C(=O)c2ccccc2C(=O)C1Cl)C(=O)O
InChIInChI=1S/C14H10ClNO6/c15-10-11(16-8(14(21)22)5-9(17)18)13(20)7-4-2-1-3-6(7)12(10)19/h1-4,8,10H,5H2,(H,17,18)(H,21,22)/b16-11+/t8-,10?/m0/s1
InChIKeyUMQDHSMDZDHFMU-SFQQDMGLSA-N
MW323.69 g/mol
LogP1.04
Rot. Bonds4

About (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid

(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid (PubChem CID 7068178) has the molecular formula C14H10ClNO6 and a molecular weight of 323.69 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid
PubChem CID7068178
Molecular FormulaC14H10ClNO6
Molecular Weight323.69 g/mol
Exact Mass323.02
IUPAC Name(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid
SMILESO=C(O)C[C@H](/N=C1/C(=O)c2ccccc2C(=O)C1Cl)C(=O)O
InChIInChI=1S/C14H10ClNO6/c15-10-11(16-8(14(21)22)5-9(17)18)13(20)7-4-2-1-3-6(7)12(10)19/h1-4,8,10H,5H2,(H,17,18)(H,21,22)/b16-11+/t8-,10?/m0/s1
InChIKeyUMQDHSMDZDHFMU-SFQQDMGLSA-N
XLogP1.04
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid
CID 7068180
(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid
CID 7421546
(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7068208
2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione
CID 7009477
N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide
CID 90845231
2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione
CID 7168437
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
(1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid
CID 175422084
anthracene-9,10-dione;carbonochloridic acid
CID 88712965
2-(1,3-dioxoinden-2-yl)pentanedioic acid
CID 91370261
N-(3-ethylimino-1,4-dioxonaphthalen-2-yl)acetamide
CID 57231962
anthracene-9,10-dione;carbamic acid
CID 70556478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid (CID 7068178) is (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid is O=C(O)C[C@H](/N=C1/C(=O)c2ccccc2C(=O)C1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid?
The InChIKey is UMQDHSMDZDHFMU-SFQQDMGLSA-N. The full InChI is InChI=1S/C14H10ClNO6/c15-10-11(16-8(14(21)22)5-9(17)18)13(20)7-4-2-1-3-6(7)12(10)19/h1-4,8,10H,5H2,(H,17,18)(H,21,22)/b16-11+/t8-,10?/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid?
(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid has a molecular weight of 323.69 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid is sourced from PubChem (CID 7068178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).