ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate

C14H15N3O6 — CID 14936007

IUPACethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate
SMILESCCOC(=O)C(=C(N)N)C1CC(=O)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H15N3O6/c1-2-22-14(19)12(13(15)16)9-6-11(18)23-10-4-3-7(17(20)21)5-8(9)10/h3-5,9H,2,6,15-16H2,1H3
InChIKeyQLRJPZPNOWUUMB-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.68
Rot. Bonds4

About ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate

ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate (PubChem CID 14936007) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate
PubChem CID14936007
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Nameethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate
SMILESCCOC(=O)C(=C(N)N)C1CC(=O)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H15N3O6/c1-2-22-14(19)12(13(15)16)9-6-11(18)23-10-4-3-7(17(20)21)5-8(9)10/h3-5,9H,2,6,15-16H2,1H3
InChIKeyQLRJPZPNOWUUMB-UHFFFAOYSA-N
XLogP0.68
TPSA147.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-ethoxy-3-imino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)propanoate
CID 14936001
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
ethyl 6-nitro-2H-1,4-benzoxazine-2-carboxylate
CID 69497347
diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate
CID 132511075
ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate
CID 70529718
ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168532604
ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549
1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate
CID 54166996
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate
CID 142101225
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate?
The IUPAC name of ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate (CID 14936007) is ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate?
The canonical SMILES for ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate is CCOC(=O)C(=C(N)N)C1CC(=O)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate?
The InChIKey is QLRJPZPNOWUUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-2-22-14(19)12(13(15)16)9-6-11(18)23-10-4-3-7(17(20)21)5-8(9)10/h3-5,9H,2,6,15-16H2,1H3.
What are the key properties of ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate?
ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate has a molecular weight of 321.29 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-diamino-2-(6-nitro-2-oxo-3,4-dihydrochromen-4-yl)prop-2-enoate is sourced from PubChem (CID 14936007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).