2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid

C4H9N5O4 — CID 155227498

IUPAC2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid
SMILESN/C(=N\[N+](=O)[O-])NCCNC(=O)O
InChIInChI=1S/C4H9N5O4/c5-3(8-9(12)13)6-1-2-7-4(10)11/h7H,1-2H2,(H,10,11)(H3,5,6,8)
InChIKeyIOLAXAOCEKABMF-UHFFFAOYSA-N
MW191.15 g/mol
LogP-1.65
Rot. Bonds4

About 2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid

2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid (PubChem CID 155227498) has the molecular formula C4H9N5O4 and a molecular weight of 191.15 g/mol. Its IUPAC name is 2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid
PubChem CID155227498
Molecular FormulaC4H9N5O4
Molecular Weight191.15 g/mol
Exact Mass191.07
IUPAC Name2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid
SMILESN/C(=N\[N+](=O)[O-])NCCNC(=O)O
InChIInChI=1S/C4H9N5O4/c5-3(8-9(12)13)6-1-2-7-4(10)11/h7H,1-2H2,(H,10,11)(H3,5,6,8)
InChIKeyIOLAXAOCEKABMF-UHFFFAOYSA-N
XLogP-1.65
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-nitroguanidine
CID 135996675
(2S)-2-amino-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid
CID 135409365
1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine
CID 173438937
methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate
CID 135498149
1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid
CID 135440035
N'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide
CID 137289293
1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine
CID 139262767
2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide
CID 153352397
benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate
CID 135485856
N-[[(E)-N'-nitrocarbamimidoyl]amino]formamide
CID 135534645
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996673
1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine
CID 173433557

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid?
The IUPAC name of 2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid (CID 155227498) is 2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid is N/C(=N\[N+](=O)[O-])NCCNC(=O)O.
What is the InChIKey of 2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid?
The InChIKey is IOLAXAOCEKABMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N5O4/c5-3(8-9(12)13)6-1-2-7-4(10)11/h7H,1-2H2,(H,10,11)(H3,5,6,8).
What are the key properties of 2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid?
2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid has a molecular weight of 191.15 g/mol, XLogP of -1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid is sourced from PubChem (CID 155227498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).