7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C19H13ClN2O6 — CID 3845700

IUPAC7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2ccc([N+](=O)[O-])cc2)N1CCO
InChIInChI=1S/C19H13ClN2O6/c20-11-3-6-14-13(9-11)17(24)15-16(10-1-4-12(5-2-10)22(26)27)21(7-8-23)19(25)18(15)28-14/h1-6,9,16,23H,7-8H2
InChIKeyKXKFSMSEYWLBMB-UHFFFAOYSA-N
MW400.77 g/mol
LogP2.89
Rot. Bonds4

About 7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3845700) has the molecular formula C19H13ClN2O6 and a molecular weight of 400.77 g/mol. Its IUPAC name is 7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3845700
Molecular FormulaC19H13ClN2O6
Molecular Weight400.77 g/mol
Exact Mass400.05
IUPAC Name7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2ccc([N+](=O)[O-])cc2)N1CCO
InChIInChI=1S/C19H13ClN2O6/c20-11-3-6-14-13(9-11)17(24)15-16(10-1-4-12(5-2-10)22(26)27)21(7-8-23)19(25)18(15)28-14/h1-6,9,16,23H,7-8H2
InChIKeyKXKFSMSEYWLBMB-UHFFFAOYSA-N
XLogP2.89
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-7-chloro-2-(2-hydroxyethyl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40606586
(1R)-7-chloro-2-(3-imidazol-1-ylpropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 26741891
(1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2219556
methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2045089
7-chloro-2-(2-hydroxyethyl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3497869
1-(4-chlorophenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3786941
7-chloro-1-(3-chlorophenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3518354
2-(4-acetylphenyl)-7-chloro-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853052
(1R)-7-chloro-2-[3-(dimethylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40837577
7-fluoro-2-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810250
7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705639
7-chloro-1-(4-nitrophenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3593868

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3845700) is 7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2ccc([N+](=O)[O-])cc2)N1CCO.
What is the InChIKey of 7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is KXKFSMSEYWLBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O6/c20-11-3-6-14-13(9-11)17(24)15-16(10-1-4-12(5-2-10)22(26)27)21(7-8-23)19(25)18(15)28-14/h1-6,9,16,23H,7-8H2.
What are the key properties of 7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 400.77 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3845700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).