(1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C20H16N2O6 — CID 2219556

IUPAC(1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCCO
InChIInChI=1S/C20H16N2O6/c23-11-3-10-21-17(12-6-8-13(9-7-12)22(26)27)16-18(24)14-4-1-2-5-15(14)28-19(16)20(21)25/h1-2,4-9,17,23H,3,10-11H2/t17-/m0/s1
InChIKeyMKAMZWBXEZXJQO-KRWDZBQOSA-N
MW380.36 g/mol
LogP2.63
Rot. Bonds5

About (1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2219556) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is (1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2219556
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name(1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCCO
InChIInChI=1S/C20H16N2O6/c23-11-3-10-21-17(12-6-8-13(9-7-12)22(26)27)16-18(24)14-4-1-2-5-15(14)28-19(16)20(21)25/h1-2,4-9,17,23H,3,10-11H2/t17-/m0/s1
InChIKeyMKAMZWBXEZXJQO-KRWDZBQOSA-N
XLogP2.63
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.63
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

2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113989
(1S)-1-(4-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2013624
(1R)-1-(4-bromophenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316263
(1S)-1-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7740800
7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3845700
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4873017
1-(4-chlorophenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3786941
7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3776570
(1S)-2-[3-(diethylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1424279
2-pentyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113827
2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702798
(1R)-2-[3-(dimethylamino)propyl]-7-fluoro-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42066651

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2219556) is (1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCCO.
What is the InChIKey of (1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is MKAMZWBXEZXJQO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16N2O6/c23-11-3-10-21-17(12-6-8-13(9-7-12)22(26)27)16-18(24)14-4-1-2-5-15(14)28-19(16)20(21)25/h1-2,4-9,17,23H,3,10-11H2/t17-/m0/s1.
What are the key properties of (1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 380.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2219556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).