ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate

C19H21N3O8 — CID 118281899

IUPACethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate
SMILESCCNC(=O)CCC(NC(=O)c1cc2cccc([N+](=O)[O-])c2oc1=O)C(=O)OCC
InChIInChI=1S/C19H21N3O8/c1-3-20-15(23)9-8-13(19(26)29-4-2)21-17(24)12-10-11-6-5-7-14(22(27)28)16(11)30-18(12)25/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeySOIKDGONYMYKTD-UHFFFAOYSA-N
MW419.39 g/mol
LogP1.28
Rot. Bonds9

About ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate

ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate (PubChem CID 118281899) has the molecular formula C19H21N3O8 and a molecular weight of 419.39 g/mol. Its IUPAC name is ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate
PubChem CID118281899
Molecular FormulaC19H21N3O8
Molecular Weight419.39 g/mol
Exact Mass419.13
IUPAC Nameethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate
SMILESCCNC(=O)CCC(NC(=O)c1cc2cccc([N+](=O)[O-])c2oc1=O)C(=O)OCC
InChIInChI=1S/C19H21N3O8/c1-3-20-15(23)9-8-13(19(26)29-4-2)21-17(24)12-10-11-6-5-7-14(22(27)28)16(11)30-18(12)25/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeySOIKDGONYMYKTD-UHFFFAOYSA-N
XLogP1.28
TPSA157.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate
CID 118281955
ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate
CID 118281959
N-butan-2-yl-8-methyl-2-oxochromene-3-carboxamide
CID 133155176
N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide
CID 100794085
6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide
CID 1253507
(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 10712897
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
CID 134085690
methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
CID 7299498
ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate
CID 10598947
(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid
CID 10493768
ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate
CID 42584023

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate?
The IUPAC name of ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate (CID 118281899) is ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate?
The canonical SMILES for ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate is CCNC(=O)CCC(NC(=O)c1cc2cccc([N+](=O)[O-])c2oc1=O)C(=O)OCC.
What is the InChIKey of ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate?
The InChIKey is SOIKDGONYMYKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O8/c1-3-20-15(23)9-8-13(19(26)29-4-2)21-17(24)12-10-11-6-5-7-14(22(27)28)16(11)30-18(12)25/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate?
ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate has a molecular weight of 419.39 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate is sourced from PubChem (CID 118281899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).