(Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid

C26H19N5O6 — CID 99886164

IUPAC(Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1cccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cccc(/C=C/C(=O)O)c2)c1
InChIInChI=1S/C26H19N5O6/c32-23(33)11-7-16-3-1-5-18(13-16)27-25-26(28-19-6-2-4-17(14-19)8-12-24(34)35)30-22-15-20(31(36)37)9-10-21(22)29-25/h1-15H,(H,27,29)(H,28,30)(H,32,33)(H,34,35)/b11-7-,12-8+
InChIKeyAFHNXMQGGNTBDO-NTLHZVPKSA-N
MW497.47 g/mol
LogP5.22
Rot. Bonds9

About (Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid

(Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid (PubChem CID 99886164) has the molecular formula C26H19N5O6 and a molecular weight of 497.47 g/mol. Its IUPAC name is (Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid
PubChem CID99886164
Molecular FormulaC26H19N5O6
Molecular Weight497.47 g/mol
Exact Mass497.13
IUPAC Name(Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1cccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cccc(/C=C/C(=O)O)c2)c1
InChIInChI=1S/C26H19N5O6/c32-23(33)11-7-16-3-1-5-18(13-16)27-25-26(28-19-6-2-4-17(14-19)8-12-24(34)35)30-22-15-20(31(36)37)9-10-21(22)29-25/h1-15H,(H,27,29)(H,28,30)(H,32,33)(H,34,35)/b11-7-,12-8+
InChIKeyAFHNXMQGGNTBDO-NTLHZVPKSA-N
XLogP5.22
TPSA167.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
2-N,3-N-bis(3,4-dichlorophenyl)-6-nitroquinoxaline-2,3-diamine;2,3-dichloro-6-nitroquinoxaline
CID 159675732
(Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid
CID 90679762
4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide
CID 3092314
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
CID 68978009
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid (CID 99886164) is (Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C\c1cccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cccc(/C=C/C(=O)O)c2)c1.
What is the InChIKey of (Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid?
The InChIKey is AFHNXMQGGNTBDO-NTLHZVPKSA-N. The full InChI is InChI=1S/C26H19N5O6/c32-23(33)11-7-16-3-1-5-18(13-16)27-25-26(28-19-6-2-4-17(14-19)8-12-24(34)35)30-22-15-20(31(36)37)9-10-21(22)29-25/h1-15H,(H,27,29)(H,28,30)(H,32,33)(H,34,35)/b11-7-,12-8+.
What are the key properties of (Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid?
(Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid has a molecular weight of 497.47 g/mol, XLogP of 5.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 99886164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).