[[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate

C10H13N5O5 — CID 4543796

IUPAC[[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate
SMILESCCC(=O)OCNC(=O)NNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H13N5O5/c1-2-9(16)20-6-12-10(17)14-13-8-4-3-7(5-11-8)15(18)19/h3-5H,2,6H2,1H3,(H,11,13)(H2,12,14,17)
InChIKeyLSTXAQFRQDECML-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.53
Rot. Bonds6

About [[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate

[[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate (PubChem CID 4543796) has the molecular formula C10H13N5O5 and a molecular weight of 283.24 g/mol. Its IUPAC name is [[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate.

Molecular Properties

Compound Name[[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate
PubChem CID4543796
Molecular FormulaC10H13N5O5
Molecular Weight283.24 g/mol
Exact Mass283.09
IUPAC Name[[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate
SMILESCCC(=O)OCNC(=O)NNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H13N5O5/c1-2-9(16)20-6-12-10(17)14-13-8-4-3-7(5-11-8)15(18)19/h3-5H,2,6H2,1H3,(H,11,13)(H2,12,14,17)
InChIKeyLSTXAQFRQDECML-UHFFFAOYSA-N
XLogP0.53
TPSA135.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

N-(2-aminoethyl)-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 39161951
2-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(5-nitro-2-pyridinyl)pyrazolidine-1-carboxamide;hydrochloride
CID 11269198
5-nitro-N-pentan-3-ylpyridin-2-amine
CID 43079595
2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682
N-methyl-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 16960192
2-[(5-nitro-2-pyridinyl)amino]propanamide
CID 43402589
3-[(5-nitro-2-pyridinyl)amino]butanamide
CID 115647561
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
CID 62059734
(2S)-2-[(5-nitro-2-pyridinyl)amino]butan-1-ol
CID 28852088
diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate
CID 15211360
3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine
CID 66196866

Frequently Asked Questions

What is the IUPAC name of [[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate?
The IUPAC name of [[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate (CID 4543796) is [[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate.
What is the SMILES notation for [[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate?
The canonical SMILES for [[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate is CCC(=O)OCNC(=O)NNc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of [[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate?
The InChIKey is LSTXAQFRQDECML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O5/c1-2-9(16)20-6-12-10(17)14-13-8-4-3-7(5-11-8)15(18)19/h3-5H,2,6H2,1H3,(H,11,13)(H2,12,14,17).
What are the key properties of [[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate?
[[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate has a molecular weight of 283.24 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5-nitro-2-pyridinyl)amino]carbamoylamino]methyl propanoate is sourced from PubChem (CID 4543796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).