5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione

C14H17N3O6 — CID 139812205

IUPAC5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione
SMILESO=C1Cc2c(CN(CCO)CCO)cc([N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C14H17N3O6/c18-3-1-16(2-4-19)8-9-5-10(17(22)23)6-12-11(9)7-13(20)14(21)15-12/h5-6,18-19H,1-4,7-8H2,(H,15,21)
InChIKeyCJIRPWZGNRESOA-UHFFFAOYSA-N
MW323.31 g/mol
LogP-0.55
Rot. Bonds7

About 5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione

5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione (PubChem CID 139812205) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is 5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione.

Molecular Properties

Compound Name5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione
PubChem CID139812205
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione
SMILESO=C1Cc2c(CN(CCO)CCO)cc([N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C14H17N3O6/c18-3-1-16(2-4-19)8-9-5-10(17(22)23)6-12-11(9)7-13(20)14(21)15-12/h5-6,18-19H,1-4,7-8H2,(H,15,21)
InChIKeyCJIRPWZGNRESOA-UHFFFAOYSA-N
XLogP-0.55
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
CID 55046082
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
2,6-bis(diethylaminomethyl)-4-nitrophenol
CID 14293691
2-(6-nitro-1,3-dioxoisoindol-4-yl)acetaldehyde
CID 138115501
2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
CID 62021414
5-(diethylaminomethyl)-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol
CID 174371396
2-[[2-hydroxyethyl(methyl)amino]methyl]-4-nitrophenol
CID 68609298
4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide
CID 60968329
2-[(3-nitrophenyl)methyl-propylamino]ethanol
CID 30981311
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91214185
2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol
CID 79421462

Frequently Asked Questions

What is the IUPAC name of 5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione?
The IUPAC name of 5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione (CID 139812205) is 5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione.
What is the SMILES notation for 5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione?
The canonical SMILES for 5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione is O=C1Cc2c(CN(CCO)CCO)cc([N+](=O)[O-])cc2NC1=O.
What is the InChIKey of 5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione?
The InChIKey is CJIRPWZGNRESOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6/c18-3-1-16(2-4-19)8-9-5-10(17(22)23)6-12-11(9)7-13(20)14(21)15-12/h5-6,18-19H,1-4,7-8H2,(H,15,21).
What are the key properties of 5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione?
5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione has a molecular weight of 323.31 g/mol, XLogP of -0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(2-hydroxyethyl)amino]methyl]-7-nitro-1,4-dihydroquinoline-2,3-dione is sourced from PubChem (CID 139812205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).