ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate

C12H11N5O5 — CID 59139809

IUPACethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate
SMILES[C-]#[N+]/C(=N/Nc1cccc([N+](=O)[O-])c1)C(=O)NC(=O)OCC
InChIInChI=1S/C12H11N5O5/c1-3-22-12(19)14-11(18)10(13-2)16-15-8-5-4-6-9(7-8)17(20)21/h4-7,15H,3H2,1H3,(H,14,18,19)/b16-10+
InChIKeySCTOBPDFAHEMHR-MHWRWJLKSA-N
MW305.25 g/mol
LogP1.51
Rot. Bonds4

About ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate

ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate (PubChem CID 59139809) has the molecular formula C12H11N5O5 and a molecular weight of 305.25 g/mol. Its IUPAC name is ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate
PubChem CID59139809
Molecular FormulaC12H11N5O5
Molecular Weight305.25 g/mol
Exact Mass305.08
IUPAC Nameethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate
SMILES[C-]#[N+]/C(=N/Nc1cccc([N+](=O)[O-])c1)C(=O)NC(=O)OCC
InChIInChI=1S/C12H11N5O5/c1-3-22-12(19)14-11(18)10(13-2)16-15-8-5-4-6-9(7-8)17(20)21/h4-7,15H,3H2,1H3,(H,14,18,19)/b16-10+
InChIKeySCTOBPDFAHEMHR-MHWRWJLKSA-N
XLogP1.51
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
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(1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide
CID 140671933
ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate
CID 11013830
ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 87843785
ethyl 2-[(3-nitroanilino)diazenyl]benzoate
CID 2828929
3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469
propyl N-(3-nitrophenyl)carbamate
CID 522989
(1Z)-2-hydrazinyl-N-(3-nitroanilino)-2-oxoethanimidoyl cyanide
CID 6523367
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate
CID 51057146
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate?
The IUPAC name of ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate (CID 59139809) is ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate?
The canonical SMILES for ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate is [C-]#[N+]/C(=N/Nc1cccc([N+](=O)[O-])c1)C(=O)NC(=O)OCC.
What is the InChIKey of ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate?
The InChIKey is SCTOBPDFAHEMHR-MHWRWJLKSA-N. The full InChI is InChI=1S/C12H11N5O5/c1-3-22-12(19)14-11(18)10(13-2)16-15-8-5-4-6-9(7-8)17(20)21/h4-7,15H,3H2,1H3,(H,14,18,19)/b16-10+.
What are the key properties of ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate?
ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate has a molecular weight of 305.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 59139809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).