tert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate

C18H21N3O5 — CID 123202960

IUPACtert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate
SMILES[H]/N=C/C(/C=C1\CCOc2ccc([N+](=O)[O-])cc21)=N\CC(=O)OC(C)(C)C
InChIInChI=1S/C18H21N3O5/c1-18(2,3)26-17(22)11-20-13(10-19)8-12-6-7-25-16-5-4-14(21(23)24)9-15(12)16/h4-5,8-10,19H,6-7,11H2,1-3H3/b12-8+,19-10+,20-13-
InChIKeyFOJGELXDFXVBET-ATPOJTJHSA-N
MW359.38 g/mol
LogP3.19
Rot. Bonds5

About tert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate

tert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate (PubChem CID 123202960) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is tert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate
PubChem CID123202960
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Nametert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate
SMILES[H]/N=C/C(/C=C1\CCOc2ccc([N+](=O)[O-])cc21)=N\CC(=O)OC(C)(C)C
InChIInChI=1S/C18H21N3O5/c1-18(2,3)26-17(22)11-20-13(10-19)8-12-6-7-25-16-5-4-14(21(23)24)9-15(12)16/h4-5,8-10,19H,6-7,11H2,1-3H3/b12-8+,19-10+,20-13-
InChIKeyFOJGELXDFXVBET-ATPOJTJHSA-N
XLogP3.19
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid
CID 67763549
(NE)-N-(6-nitro-2,3-dihydrochromen-4-ylidene)hydroxylamine
CID 88795265
(2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid
CID 82086109
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tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
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29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
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CID 15048232
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
tert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate
CID 174470265
ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate
CID 70051068

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate (CID 123202960) is tert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate is [H]/N=C/C(/C=C1\CCOc2ccc([N+](=O)[O-])cc21)=N\CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate?
The InChIKey is FOJGELXDFXVBET-ATPOJTJHSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-18(2,3)26-17(22)11-20-13(10-19)8-12-6-7-25-16-5-4-14(21(23)24)9-15(12)16/h4-5,8-10,19H,6-7,11H2,1-3H3/b12-8+,19-10+,20-13-.
What are the key properties of tert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate?
tert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate has a molecular weight of 359.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate is sourced from PubChem (CID 123202960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).