N-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide

C20H15N5O5 — CID 70272653

IUPACN-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide
SMILESO=C(NCCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)c1ccnc2ccccc12
InChIInChI=1S/C20H15N5O5/c26-18(14-6-8-21-15-4-2-1-3-13(14)15)22-7-5-11-9-12(25(29)30)10-16-17(11)24-20(28)19(27)23-16/h1-4,6,8-10H,5,7H2,(H,22,26)(H,23,27)(H,24,28)
InChIKeyDRQSKJVGFKDYQD-UHFFFAOYSA-N
MW405.37 g/mol
LogP1.65
Rot. Bonds5

About N-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide

N-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide (PubChem CID 70272653) has the molecular formula C20H15N5O5 and a molecular weight of 405.37 g/mol. Its IUPAC name is N-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide
PubChem CID70272653
Molecular FormulaC20H15N5O5
Molecular Weight405.37 g/mol
Exact Mass405.11
IUPAC NameN-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide
SMILESO=C(NCCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)c1ccnc2ccccc12
InChIInChI=1S/C20H15N5O5/c26-18(14-6-8-21-15-4-2-1-3-13(14)15)22-7-5-11-9-12(25(29)30)10-16-17(11)24-20(28)19(27)23-16/h1-4,6,8-10H,5,7H2,(H,22,26)(H,23,27)(H,24,28)
InChIKeyDRQSKJVGFKDYQD-UHFFFAOYSA-N
XLogP1.65
TPSA150.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[2-(1H-benzimidazol-2-yl)ethyl]quinoline-4-carboxamide
CID 59018404
N-(5-hydroxypentyl)quinoline-4-carboxamide
CID 107318423
N-(3-iodopropyl)quinoline-4-carboxamide
CID 114504474
N-[2-(3-nitrophenyl)phenyl]quinoline-4-carboxamide
CID 142724022
N-[2-(benzenesulfonyl)ethyl]quinoline-4-carboxamide
CID 60515386
N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide
CID 142724100
N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide
CID 54202406
5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid
CID 57119351
N-(2-oxoethyl)quinoline-4-carboxamide
CID 138723013
N-(2-pyrrolidin-3-ylethyl)quinoline-4-carboxamide
CID 81478211
N-(4-methyl-3-nitrophenyl)quinoline-4-carboxamide
CID 134008354
methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate
CID 174394769

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide (CID 70272653) is N-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide is O=C(NCCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)c1ccnc2ccccc12.
What is the InChIKey of N-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide?
The InChIKey is DRQSKJVGFKDYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O5/c26-18(14-6-8-21-15-4-2-1-3-13(14)15)22-7-5-11-9-12(25(29)30)10-16-17(11)24-20(28)19(27)23-16/h1-4,6,8-10H,5,7H2,(H,22,26)(H,23,27)(H,24,28).
What are the key properties of N-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide?
N-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide has a molecular weight of 405.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 70272653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).